TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, Salvador
AU  - Petrović, Predrag
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6196
AB  - We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results
VL  - 62
IS  - 13
SP  - 5058
EP  - 5066
DO  - 10.1021/acs.inorgchem.2c03342
ER  - 

@article{
author = "Ninković, Dragan and Moncho, Salvador and Petrović, Predrag and Hall, Michael B. and Zarić, Snežana D. and Brothers, Edward N.",
year = "2023",
abstract = "We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results",
volume = "62",
number = "13",
pages = "5058-5066",
doi = "10.1021/acs.inorgchem.2c03342"
}

Ninković, D., Moncho, S., Petrović, P., Hall, M. B., Zarić, S. D.,& Brothers, E. N.. (2023). Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry
American Chemical Society., 62(13), 5058-5066.
https://doi.org/10.1021/acs.inorgchem.2c03342

Ninković D, Moncho S, Petrović P, Hall MB, Zarić SD, Brothers EN. Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry. 2023;62(13):5058-5066.
doi:10.1021/acs.inorgchem.2c03342 .

Ninković, Dragan, Moncho, Salvador, Petrović, Predrag, Hall, Michael B., Zarić, Snežana D., Brothers, Edward N., "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results" in Inorganic Chemistry, 62, no. 13 (2023):5058-5066,
https://doi.org/10.1021/acs.inorgchem.2c03342 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6281
AB  - Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Potential energy surfaces of antiparallel water-water interactions
VL  - 389
SP  - 122758
DO  - 10.1016/j.molliq.2023.122758
ER  - 

@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2023",
abstract = "Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Potential energy surfaces of antiparallel water-water interactions",
volume = "389",
pages = "122758",
doi = "10.1016/j.molliq.2023.122758"
}

Milovanović, M. R., Živković, J. M., Ninković, D.,& Zarić, S. D.. (2023). Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids
Elsevier., 389, 122758.
https://doi.org/10.1016/j.molliq.2023.122758

Milovanović MR, Živković JM, Ninković D, Zarić SD. Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids. 2023;389:122758.
doi:10.1016/j.molliq.2023.122758 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Zarić, Snežana D., "Potential energy surfaces of antiparallel water-water interactions" in Journal of Molecular Liquids, 389 (2023):122758,
https://doi.org/10.1016/j.molliq.2023.122758 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Macgillivray, L. R.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5638
AB  - All water-water contacts in the crystal structures from the Cambridge Structural Database with d OO ≤ 4.0 Å have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water-water contacts, of which 4717 are classical hydrogen bonds (d OH ≤ 3.0 Å and α ≥ 120°) with most being stronger than -3.3 kcal mol-1. Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O - H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles (β1, β2 ≥ 160°, 80 ≤ α ≤ 140° and T HOHO > 40°) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to -4.7 kcal mol-1, while most of the contacts have interaction energies in the range -0.9 to -2.1 kcal mol-1. This study suggests that the geometric criteria for defining attractive water-water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry. © 2022 Milan R. Milovanović et al.
PB  - International Union of Crystallography
T2  - IUCrJ
T1  - Water: new aspect of hydrogen bonding in the solid state
VL  - 9
IS  - 5
SP  - 639
EP  - 647
DO  - 10.1107/S2052252522006728
ER  - 

@article{
author = "Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan and Hall, Michael B. and Zarić, Snežana D. and Macgillivray, L. R.",
year = "2022",
abstract = "All water-water contacts in the crystal structures from the Cambridge Structural Database with d OO ≤ 4.0 Å have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water-water contacts, of which 4717 are classical hydrogen bonds (d OH ≤ 3.0 Å and α ≥ 120°) with most being stronger than -3.3 kcal mol-1. Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O - H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles (β1, β2 ≥ 160°, 80 ≤ α ≤ 140° and T HOHO > 40°) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to -4.7 kcal mol-1, while most of the contacts have interaction energies in the range -0.9 to -2.1 kcal mol-1. This study suggests that the geometric criteria for defining attractive water-water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry. © 2022 Milan R. Milovanović et al.",
publisher = "International Union of Crystallography",
journal = "IUCrJ",
title = "Water: new aspect of hydrogen bonding in the solid state",
volume = "9",
number = "5",
pages = "639-647",
doi = "10.1107/S2052252522006728"
}

Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D., Hall, M. B., Zarić, S. D.,& Macgillivray, L. R.. (2022). Water: new aspect of hydrogen bonding in the solid state. in IUCrJ
International Union of Crystallography., 9(5), 639-647.
https://doi.org/10.1107/S2052252522006728

Milovanović MR, Stanković IM, Živković JM, Ninković D, Hall MB, Zarić SD, Macgillivray LR. Water: new aspect of hydrogen bonding in the solid state. in IUCrJ. 2022;9(5):639-647.
doi:10.1107/S2052252522006728 .

Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan, Hall, Michael B., Zarić, Snežana D., Macgillivray, L. R., "Water: new aspect of hydrogen bonding in the solid state" in IUCrJ, 9, no. 5 (2022):639-647,
https://doi.org/10.1107/S2052252522006728 . .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5275
UR  - https://iucr25.org/
AB  - In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contribute
to various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies of
molecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage and
delivery [1].
In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactions
and to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,
frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantum
chemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for the
interactions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine the
interaction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in the
crystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of the
supramolecular structures in the crystals.
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic
aromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of
metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicate
influence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strong
stacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bonds
and stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/M
interactions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest
hydrogen bonds in any molecular system [6].
The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at large
horizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; the
energy is 70% of the strongest stacking geometry [7].
PB  - Wiley
C3  - 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021
T1  - Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database
VL  - A77
SP  - C192
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5275
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contribute
to various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies of
molecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage and
delivery [1].
In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactions
and to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,
frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantum
chemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for the
interactions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine the
interaction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in the
crystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of the
supramolecular structures in the crystals.
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic
aromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of
metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicate
influence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strong
stacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bonds
and stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/M
interactions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest
hydrogen bonds in any molecular system [6].
The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at large
horizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; the
energy is 70% of the strongest stacking geometry [7].",
publisher = "Wiley",
journal = "25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021",
title = "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database",
volume = "A77",
pages = "C192",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5275"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021
Wiley., A77, C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021. 2021;A77:C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database" in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021, A77 (2021):C192,
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5274
AB  - The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions. For the preferred geometries in the crystal structures we can calculate the interaction energies. By calculating potential energy surfaces for the interactions, we can determine the most stable geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger noncovalent interactions that interactions of noncoordinated molecules [2].

REFERENCES
[1] Ninković, D. B., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N., Zarić, S. D. (2020) ACS Central Science, 6, 420.
[2] Malenov, D. P., Zarić, S. D. (2020) Cood. Chem. Rev. 419, 213338.
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts
T1  - Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5274
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions. For the preferred geometries in the crystal structures we can calculate the interaction energies. By calculating potential energy surfaces for the interactions, we can determine the most stable geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger noncovalent interactions that interactions of noncoordinated molecules [2].

REFERENCES
[1] Ninković, D. B., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N., Zarić, S. D. (2020) ACS Central Science, 6, 420.
[2] Malenov, D. P., Zarić, S. D. (2020) Cood. Chem. Rev. 419, 213338.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts",
title = "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5274"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts
Society of Physical Chemists of Serbia..
https://hdl.handle.net/21.15107/rcub_cherry_5274

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_5274 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts (2021),
https://hdl.handle.net/21.15107/rcub_cherry_5274 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5354
AB  - The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions.
For the preferred geometries in the crystal structures we can calculate the interaction energies. By
calculating potential energy surfaces for the interactions, we can determine the most stable
geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings;
stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings.
The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking
between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger
noncovalent interactions that interactions of noncoordinated molecules [2].
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22
T1  - Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations
SP  - 22
EP  - 22
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5354
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions.
For the preferred geometries in the crystal structures we can calculate the interaction energies. By
calculating potential energy surfaces for the interactions, we can determine the most stable
geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings;
stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings.
The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking
between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger
noncovalent interactions that interactions of noncoordinated molecules [2].",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22",
title = "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations",
pages = "22-22",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5354"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22
Society of Physical Chemists of Serbia., 22-22.
https://hdl.handle.net/21.15107/rcub_cherry_5354

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22. 2021;:22-22.
https://hdl.handle.net/21.15107/rcub_cherry_5354 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22 (2021):22-22,
https://hdl.handle.net/21.15107/rcub_cherry_5354 .

TY  - CONF
AU  - Zarić, Snežana D.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5355
AB  - Design of new classes of high energetic materials (HEM) with lower sensitivity towards 
detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One 
of the most important properties that define the impact sensitivity of HEM molecules is 
the value of molecular electrostatic potential (MEP) above the central regions of molecular 
surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules 
towards detonation.[2] In our previous work, we showed that it is possible to modify MEP 
of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we 
calculated MEPs for series of metallocene molecules and analysed results in the context 
of their possible detonation properties. 
Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above 
the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to 
positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl 
ligand. Results of DFT calculations also showed that changing of transition metal atom 
in metallocene molecule could be used for fine-tuning of electrostatic potential values 
above the central region of cyclopentadienyl ligands.
C3  - XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021
T1  - Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials
SP  - 164
EP  - 164
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5355
ER  - 

@conference{
author = "Zarić, Snežana D. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan and Veljković, Dušan Ž.",
year = "2021",
abstract = "Design of new classes of high energetic materials (HEM) with lower sensitivity towards 
detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One 
of the most important properties that define the impact sensitivity of HEM molecules is 
the value of molecular electrostatic potential (MEP) above the central regions of molecular 
surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules 
towards detonation.[2] In our previous work, we showed that it is possible to modify MEP 
of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we 
calculated MEPs for series of metallocene molecules and analysed results in the context 
of their possible detonation properties. 
Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above 
the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to 
positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl 
ligand. Results of DFT calculations also showed that changing of transition metal atom 
in metallocene molecule could be used for fine-tuning of electrostatic potential values 
above the central region of cyclopentadienyl ligands.",
journal = "XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021",
title = "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials",
pages = "164-164",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5355"
}

Zarić, S. D., Malenov, D. P., Veljković, I. S., Ninković, D.,& Veljković, D. Ž.. (2021). Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021, 164-164.
https://hdl.handle.net/21.15107/rcub_cherry_5355

Zarić SD, Malenov DP, Veljković IS, Ninković D, Veljković DŽ. Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021. 2021;:164-164.
https://hdl.handle.net/21.15107/rcub_cherry_5355 .

Zarić, Snežana D., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan, Veljković, Dušan Ž., "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials" in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021 (2021):164-164,
https://hdl.handle.net/21.15107/rcub_cherry_5355 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Malenov, Dušan P.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5356
AB  - The development of new classes of high energetic materials (HEM) with high efficiency and low impact sensitivity is in the focus of
numerous experimental and theoretical studies [1]. However, the high efficiency of HEM molecules is usually related to the high
sensitivity towards detonation [2]. It is known that the sensitivity of HEM molecules towards detonation depends on many factors,
including oxygen balance, energy content, and positive values of electrostatic potential above the central regions of the molecular
surface. Analysis of positive values of molecular electrostatic potentials (MEP) showed to be an excellent tool in the assessment of
impact sensitivities of high energetic molecules since positive values of MEP above the central regions of molecules are associated
with high sensitivity towards detonation of HEM molecules [2]. Here we analysed the influence of hydrogen bonding on the values of
the electrostatic potentials of fragments of HEM molecules extracted from crystal structures [3].
Crystal structures of three selected high energetic molecules were extracted from Cambridge Structural Database (CSD) and analysed
in terms of non-covalent interactions. Three well-known HEM molecules were selected for the analysis: 1,3,5-Trinitrobenzene (TNB),
2,4,6-Trinitrophenol (TNP), and 2,4,6-Trinitrotoluene (TNT). Geometries of these molecules were used for electrostatic potentials
calculations and for the design of model systems for interaction energies calculations. Electrostatic potential maps were calculated for
TNB, TNP, and TNT geometries extracted from crystal structures for free molecules and molecules involved in hydrogen bonding.
Values of electrostatic potentials above the central regions of molecules were analysed and compared for non-bonded HEM molecules
and HEM molecules involved in hydrogen bonding.
Analysis of crystal structures showed that selected HEM molecules are involved in three types of hydrogen bonds: O-H…O-N
interactions, C-H…O-H interactions, and in the case of TNP molecule O-H…O-H interactions. Analysis of positive values of the
electrostatic potentials showed that hydrogen bonds have a significant influence on the values of the electrostatic potential in the
central regions of HEM molecules. Calculations performed at M06/cc-PVDZ level showed that in the case when HEM molecules are
involved in hydrogen bonding as hydrogen atom donors, positive values of electrostatic potentials in the centres of molecules
decreased by 20 – 25%. In the case when HEM molecules were involved in hydrogen bonding as hydrogen atom acceptors, positive
values of electrostatic potentials in the centres of HEM molecules increased by 10%.
Results presented in this study show that hydrogen bonds could be used as a tool for the modification of positive values of MEP above
the central regions of HEM molecules and for the modification of their sensitivities towards detonation. Moderate change of positive
electrostatic potential values above the central regions of HEM molecules upon formation of hydrogen bonds provide an opportunity
for fine-tuning of sensitivities of HEM molecules towards detonation.
C3  - Microsymposium, Acta Cryst.
T1  - Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations
SP  - 76
EP  - 76
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5356
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Veljković, Ivana S. and Malenov, Dušan P. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "The development of new classes of high energetic materials (HEM) with high efficiency and low impact sensitivity is in the focus of
numerous experimental and theoretical studies [1]. However, the high efficiency of HEM molecules is usually related to the high
sensitivity towards detonation [2]. It is known that the sensitivity of HEM molecules towards detonation depends on many factors,
including oxygen balance, energy content, and positive values of electrostatic potential above the central regions of the molecular
surface. Analysis of positive values of molecular electrostatic potentials (MEP) showed to be an excellent tool in the assessment of
impact sensitivities of high energetic molecules since positive values of MEP above the central regions of molecules are associated
with high sensitivity towards detonation of HEM molecules [2]. Here we analysed the influence of hydrogen bonding on the values of
the electrostatic potentials of fragments of HEM molecules extracted from crystal structures [3].
Crystal structures of three selected high energetic molecules were extracted from Cambridge Structural Database (CSD) and analysed
in terms of non-covalent interactions. Three well-known HEM molecules were selected for the analysis: 1,3,5-Trinitrobenzene (TNB),
2,4,6-Trinitrophenol (TNP), and 2,4,6-Trinitrotoluene (TNT). Geometries of these molecules were used for electrostatic potentials
calculations and for the design of model systems for interaction energies calculations. Electrostatic potential maps were calculated for
TNB, TNP, and TNT geometries extracted from crystal structures for free molecules and molecules involved in hydrogen bonding.
Values of electrostatic potentials above the central regions of molecules were analysed and compared for non-bonded HEM molecules
and HEM molecules involved in hydrogen bonding.
Analysis of crystal structures showed that selected HEM molecules are involved in three types of hydrogen bonds: O-H…O-N
interactions, C-H…O-H interactions, and in the case of TNP molecule O-H…O-H interactions. Analysis of positive values of the
electrostatic potentials showed that hydrogen bonds have a significant influence on the values of the electrostatic potential in the
central regions of HEM molecules. Calculations performed at M06/cc-PVDZ level showed that in the case when HEM molecules are
involved in hydrogen bonding as hydrogen atom donors, positive values of electrostatic potentials in the centres of molecules
decreased by 20 – 25%. In the case when HEM molecules were involved in hydrogen bonding as hydrogen atom acceptors, positive
values of electrostatic potentials in the centres of HEM molecules increased by 10%.
Results presented in this study show that hydrogen bonds could be used as a tool for the modification of positive values of MEP above
the central regions of HEM molecules and for the modification of their sensitivities towards detonation. Moderate change of positive
electrostatic potential values above the central regions of HEM molecules upon formation of hydrogen bonds provide an opportunity
for fine-tuning of sensitivities of HEM molecules towards detonation.",
journal = "Microsymposium, Acta Cryst.",
title = "Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations",
pages = "76-76",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5356"
}

Veljković, D. Ž., Kretić, D. S., Veljković, I. S., Malenov, D. P., Ninković, D.,& Zarić, S. D.. (2021). Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations. in Microsymposium, Acta Cryst., 76-76.
https://hdl.handle.net/21.15107/rcub_cherry_5356

Veljković DŽ, Kretić DS, Veljković IS, Malenov DP, Ninković D, Zarić SD. Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations. in Microsymposium, Acta Cryst.. 2021;:76-76.
https://hdl.handle.net/21.15107/rcub_cherry_5356 .

Veljković, Dušan Ž., Kretić, Danijela S., Veljković, Ivana S., Malenov, Dušan P., Ninković, Dragan, Zarić, Snežana D., "Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations" in Microsymposium, Acta Cryst. (2021):76-76,
https://hdl.handle.net/21.15107/rcub_cherry_5356 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5375
AB  - У овом раду смо испитивали утицај нековалентних интеракција на електростатичке 
потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати 
прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на 
вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских 
молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, 
вредности електростатичког потенцијала изнад центара високоенергетских молекула се 
смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за 
модификовање осетљивости високоенергетских молекула.
PB  - Beograd : Srpsko hemijsko društvo
C3  - 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.
T1  - Улога нековалентних интеракција у модификовању особина високоенергетских  материјала
T1  - Role of non-covalent interactions in modification of properties of high energetic materials
SP  - 98
EP  - 98
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5375
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "У овом раду смо испитивали утицај нековалентних интеракција на електростатичке 
потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати 
прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на 
вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских 
молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, 
вредности електростатичког потенцијала изнад центара високоенергетских молекула се 
смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за 
модификовање осетљивости високоенергетских молекула.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.",
title = "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала, Role of non-covalent interactions in modification of properties of high energetic materials",
pages = "98-98",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5375"
}

Veljković, D. Ž., Kretić, D. S., Malenov, D. P., Veljković, I. S., Ninković, D.,& Zarić, S. D.. (2021). Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.
Beograd : Srpsko hemijsko društvo., 98-98.
https://hdl.handle.net/21.15107/rcub_cherry_5375

Veljković DŽ, Kretić DS, Malenov DP, Veljković IS, Ninković D, Zarić SD. Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.. 2021;:98-98.
https://hdl.handle.net/21.15107/rcub_cherry_5375 .

Veljković, Dušan Ž., Kretić, Danijela S., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan, Zarić, Snežana D., "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала" in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021. (2021):98-98,
https://hdl.handle.net/21.15107/rcub_cherry_5375 .

TY  - CONF
AU  - Ninković, Dragan
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5377
AB  - Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.
PB  - Српско кристалографско друштво
C3  - XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
T1  - Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула
T1  - Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation
SP  - 78
EP  - 78
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5377
ER  - 

@conference{
author = "Ninković, Dragan and Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.",
publisher = "Српско кристалографско друштво",
journal = "XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021",
title = "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула, Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation",
pages = "78-78",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5377"
}

Ninković, D., Đunović, A. B.,& Veljković, D. Ž.. (2021). Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
Српско кристалографско друштво., 78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377

Ninković D, Đunović AB, Veljković DŽ. Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021. 2021;:78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

Ninković, Dragan, Đunović, Aleksandra B., Veljković, Dušan Ž., "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула" in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021 (2021):78-78,
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4532
AB  - Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets.
T2  - Crystal Growth & Design
T1  - Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures
VL  - 21
IS  - 4
SP  - 1898
EP  - 1904
DO  - 10.1021/acs.cgd.0c01514
ER  - 

@article{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets.",
journal = "Crystal Growth & Design",
title = "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures",
volume = "21",
number = "4",
pages = "1898-1904",
doi = "10.1021/acs.cgd.0c01514"
}

Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2021). Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design, 21(4), 1898-1904.
https://doi.org/10.1021/acs.cgd.0c01514

Živković JM, Stanković IM, Ninković D, Zarić SD. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design. 2021;21(4):1898-1904.
doi:10.1021/acs.cgd.0c01514 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures" in Crystal Growth & Design, 21, no. 4 (2021):1898-1904,
https://doi.org/10.1021/acs.cgd.0c01514 . .

TY  - DATA
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4533
T2  - Crystal Growth & Design
T1  - Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D. B.; Zarić, S. D. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. Crystal Growth & Design 2021, 21 (4), 1898–1904. https://doi.org/10.1021/acs.cgd.0c01514.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4533
ER  - 

@misc{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
journal = "Crystal Growth & Design",
title = "Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D. B.; Zarić, S. D. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. Crystal Growth & Design 2021, 21 (4), 1898–1904. https://doi.org/10.1021/acs.cgd.0c01514.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4533"
}

Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2021). Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D. B.; Zarić, S. D. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. Crystal Growth & Design 2021, 21 (4), 1898–1904. https://doi.org/10.1021/acs.cgd.0c01514.. in Crystal Growth & Design.
https://hdl.handle.net/21.15107/rcub_cherry_4533

Živković JM, Stanković IM, Ninković D, Zarić SD. Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D. B.; Zarić, S. D. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. Crystal Growth & Design 2021, 21 (4), 1898–1904. https://doi.org/10.1021/acs.cgd.0c01514.. in Crystal Growth & Design. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4533 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D. B.; Zarić, S. D. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. Crystal Growth & Design 2021, 21 (4), 1898–1904. https://doi.org/10.1021/acs.cgd.0c01514." in Crystal Growth & Design (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4533 .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3977
AB  - Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
VL  - 22
IS  - 7
SP  - 4138
EP  - 4143
DO  - 10.1039/C9CP07042G
ER  - 

@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface",
volume = "22",
number = "7",
pages = "4138-4143",
doi = "10.1039/C9CP07042G"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Stanković, I. M.,& Zarić, S. D.. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(7), 4138-4143.
https://doi.org/10.1039/C9CP07042G

Milovanović MR, Živković JM, Ninković D, Stanković IM, Zarić SD. How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics. 2020;22(7):4138-4143.
doi:10.1039/C9CP07042G .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Stanković, Ivana M., Zarić, Snežana D., "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface" in Physical Chemistry Chemical Physics, 22, no. 7 (2020):4138-4143,
https://doi.org/10.1039/C9CP07042G . .

TY  - JOUR
AU  - Chongboriboon, Nucharee
AU  - Samakun, Kodchakorn
AU  - Inprasit, Thitirat
AU  - Kielar, Filip
AU  - Dungkaew, Winya
AU  - Wong, Lawrence W.-Y.
AU  - Sung, Herman H.-Y.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
AU  - Chainok, Kittipong
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3795
AB  - Two-dimensional (2D) halogen-bonded organic frameworks were readily engineered by strong and directional effects of the primary Br⋯O and the secondary Br⋯π halogen bonding interactions from the tetrabromobenzene-1,4-dicarboxylic acid (H2Br4BDC) building molecule involving 100% supramolecular yields. The 2D assembly can function as a host layered framework for the intercalation of various guest solvents including acetone (ATN), ethanol (EtOH), dimethyl sulfoxide (DMSO), and ethylene glycol (EG) resulting in a 1 : 2 host : guest complexation stoichiometry viz. H2Br4BDC·2S (S = ATN (1ATN), EtOH (2EtOH), DMSO (3DMSO), and EG (4EG)). All the solvates show remarkable similarities in their 2D layered sheets and the bilayer distance significantly responds to the size, shape, molecular conformation, and strength of the hydrogen bonding capability of the intercalated solvent molecules. The transition between solvate formation and desolvation was found to be facile and reversible upon the desolvation-resolvation process. The estimated Br⋯O halogen bonding energy of the solvates is in the -0.6 to -1.7 kcal mol-1 range, which was determined by quantum-mechanical calculations based on density functional theory (DFT) calculations. Furthermore, to quantitatively identify the host-guest intermolecular interactions of these solvates, they were visually compared by Hirshfeld surface analysis.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule
VL  - 22
IS  - 1
SP  - 24
EP  - 34
DO  - 10.1039/c9ce01140d
ER  - 

@article{
author = "Chongboriboon, Nucharee and Samakun, Kodchakorn and Inprasit, Thitirat and Kielar, Filip and Dungkaew, Winya and Wong, Lawrence W.-Y. and Sung, Herman H.-Y. and Ninković, Dragan and Zarić, Snežana D. and Chainok, Kittipong",
year = "2020",
abstract = "Two-dimensional (2D) halogen-bonded organic frameworks were readily engineered by strong and directional effects of the primary Br⋯O and the secondary Br⋯π halogen bonding interactions from the tetrabromobenzene-1,4-dicarboxylic acid (H2Br4BDC) building molecule involving 100% supramolecular yields. The 2D assembly can function as a host layered framework for the intercalation of various guest solvents including acetone (ATN), ethanol (EtOH), dimethyl sulfoxide (DMSO), and ethylene glycol (EG) resulting in a 1 : 2 host : guest complexation stoichiometry viz. H2Br4BDC·2S (S = ATN (1ATN), EtOH (2EtOH), DMSO (3DMSO), and EG (4EG)). All the solvates show remarkable similarities in their 2D layered sheets and the bilayer distance significantly responds to the size, shape, molecular conformation, and strength of the hydrogen bonding capability of the intercalated solvent molecules. The transition between solvate formation and desolvation was found to be facile and reversible upon the desolvation-resolvation process. The estimated Br⋯O halogen bonding energy of the solvates is in the -0.6 to -1.7 kcal mol-1 range, which was determined by quantum-mechanical calculations based on density functional theory (DFT) calculations. Furthermore, to quantitatively identify the host-guest intermolecular interactions of these solvates, they were visually compared by Hirshfeld surface analysis.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule",
volume = "22",
number = "1",
pages = "24-34",
doi = "10.1039/c9ce01140d"
}

Chongboriboon, N., Samakun, K., Inprasit, T., Kielar, F., Dungkaew, W., Wong, L. W.-Y., Sung, H. H.-Y., Ninković, D., Zarić, S. D.,& Chainok, K.. (2020). Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule. in CrystEngComm
Royal Society of Chemistry., 22(1), 24-34.
https://doi.org/10.1039/c9ce01140d

Chongboriboon N, Samakun K, Inprasit T, Kielar F, Dungkaew W, Wong LW, Sung HH, Ninković D, Zarić SD, Chainok K. Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule. in CrystEngComm. 2020;22(1):24-34.
doi:10.1039/c9ce01140d .

Chongboriboon, Nucharee, Samakun, Kodchakorn, Inprasit, Thitirat, Kielar, Filip, Dungkaew, Winya, Wong, Lawrence W.-Y., Sung, Herman H.-Y., Ninković, Dragan, Zarić, Snežana D., Chainok, Kittipong, "Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule" in CrystEngComm, 22, no. 1 (2020):24-34,
https://doi.org/10.1039/c9ce01140d . .

TY  - DATA
AU  - Chongboriboon, Nucharee
AU  - Samakun, Kodchakorn
AU  - Inprasit, Thitirat
AU  - Kielar, Filip
AU  - Dungkaew, Winya
AU  - Wong, Lawrence W.-Y.
AU  - Sung, Herman H.-Y.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
AU  - Chainok, Kittipong
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3796
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Supplementary data for article: Chongboriboon, N.; Samakun, K.; Inprasit, T.; Kielar, F.; Dungkaew, W.; Wong, L. W.-Y.; Sung, H. H.-Y.; Ninković, D. B.; Zarić, S. D.; Chainok, K. Two-Dimensional Halogen-Bonded Organic Frameworks Based on the Tetrabromobenzene-1,4-Dicarboxylic Acid Building Molecule. CrystEngComm 2019, 22 (1), 24–34. https://doi.org/10.1039/c9ce01140d
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3796
ER  - 

@misc{
author = "Chongboriboon, Nucharee and Samakun, Kodchakorn and Inprasit, Thitirat and Kielar, Filip and Dungkaew, Winya and Wong, Lawrence W.-Y. and Sung, Herman H.-Y. and Ninković, Dragan and Zarić, Snežana D. and Chainok, Kittipong",
year = "2020",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Supplementary data for article: Chongboriboon, N.; Samakun, K.; Inprasit, T.; Kielar, F.; Dungkaew, W.; Wong, L. W.-Y.; Sung, H. H.-Y.; Ninković, D. B.; Zarić, S. D.; Chainok, K. Two-Dimensional Halogen-Bonded Organic Frameworks Based on the Tetrabromobenzene-1,4-Dicarboxylic Acid Building Molecule. CrystEngComm 2019, 22 (1), 24–34. https://doi.org/10.1039/c9ce01140d",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3796"
}

Chongboriboon, N., Samakun, K., Inprasit, T., Kielar, F., Dungkaew, W., Wong, L. W.-Y., Sung, H. H.-Y., Ninković, D., Zarić, S. D.,& Chainok, K.. (2020). Supplementary data for article: Chongboriboon, N.; Samakun, K.; Inprasit, T.; Kielar, F.; Dungkaew, W.; Wong, L. W.-Y.; Sung, H. H.-Y.; Ninković, D. B.; Zarić, S. D.; Chainok, K. Two-Dimensional Halogen-Bonded Organic Frameworks Based on the Tetrabromobenzene-1,4-Dicarboxylic Acid Building Molecule. CrystEngComm 2019, 22 (1), 24–34. https://doi.org/10.1039/c9ce01140d. in CrystEngComm
Royal Society of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_3796

Chongboriboon N, Samakun K, Inprasit T, Kielar F, Dungkaew W, Wong LW, Sung HH, Ninković D, Zarić SD, Chainok K. Supplementary data for article: Chongboriboon, N.; Samakun, K.; Inprasit, T.; Kielar, F.; Dungkaew, W.; Wong, L. W.-Y.; Sung, H. H.-Y.; Ninković, D. B.; Zarić, S. D.; Chainok, K. Two-Dimensional Halogen-Bonded Organic Frameworks Based on the Tetrabromobenzene-1,4-Dicarboxylic Acid Building Molecule. CrystEngComm 2019, 22 (1), 24–34. https://doi.org/10.1039/c9ce01140d. in CrystEngComm. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_3796 .

Chongboriboon, Nucharee, Samakun, Kodchakorn, Inprasit, Thitirat, Kielar, Filip, Dungkaew, Winya, Wong, Lawrence W.-Y., Sung, Herman H.-Y., Ninković, Dragan, Zarić, Snežana D., Chainok, Kittipong, "Supplementary data for article: Chongboriboon, N.; Samakun, K.; Inprasit, T.; Kielar, F.; Dungkaew, W.; Wong, L. W.-Y.; Sung, H. H.-Y.; Ninković, D. B.; Zarić, S. D.; Chainok, K. Two-Dimensional Halogen-Bonded Organic Frameworks Based on the Tetrabromobenzene-1,4-Dicarboxylic Acid Building Molecule. CrystEngComm 2019, 22 (1), 24–34. https://doi.org/10.1039/c9ce01140d" in CrystEngComm (2020),
https://hdl.handle.net/21.15107/rcub_cherry_3796 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3946
AB  - High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.
PB  - American Chemical Society
T2  - ACS Central Science
T1  - What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement
VL  - 6
IS  - 3
SP  - 420
EP  - 425
DO  - 10.1021/acscentsci.0c00005
ER  - 

@article{
author = "Ninković, Dragan and Blagojević Filipović, Jelena P. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.",
year = "2020",
abstract = "High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.",
publisher = "American Chemical Society",
journal = "ACS Central Science",
title = "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement",
volume = "6",
number = "3",
pages = "420-425",
doi = "10.1021/acscentsci.0c00005"
}

Ninković, D., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2020). What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science
American Chemical Society., 6(3), 420-425.
https://doi.org/10.1021/acscentsci.0c00005

Ninković D, Blagojević Filipović JP, Hall MB, Brothers EN, Zarić SD. What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science. 2020;6(3):420-425.
doi:10.1021/acscentsci.0c00005 .

Ninković, Dragan, Blagojević Filipović, Jelena P., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement" in ACS Central Science, 6, no. 3 (2020):420-425,
https://doi.org/10.1021/acscentsci.0c00005 . .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3973
AB  - The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are −5.12 and −4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are −3.98 and −5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (−2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than −2.0 kcal/mol.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces
VL  - 20
IS  - 2
SP  - 1025
EP  - 1034
DO  - 10.1021/acs.cgd.9b01353
ER  - 

@article{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2020",
abstract = "The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are −5.12 and −4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are −3.98 and −5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (−2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than −2.0 kcal/mol.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces",
volume = "20",
number = "2",
pages = "1025-1034",
doi = "10.1021/acs.cgd.9b01353"
}

Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2020). Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth & Design
American Chemical Society., 20(2), 1025-1034.
https://doi.org/10.1021/acs.cgd.9b01353

Živković JM, Stanković IM, Ninković D, Zarić SD. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth & Design. 2020;20(2):1025-1034.
doi:10.1021/acs.cgd.9b01353 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces" in Crystal Growth & Design, 20, no. 2 (2020):1025-1034,
https://doi.org/10.1021/acs.cgd.9b01353 . .

TY  - DATA
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3979
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D.; Zarić, S. D. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. Crystal Growth & Design 2020, 20 (2), 1025–1034. https://doi.org/10.1021/acs.cgd.9b01353
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3979
ER  - 

@misc{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2020",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D.; Zarić, S. D. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. Crystal Growth & Design 2020, 20 (2), 1025–1034. https://doi.org/10.1021/acs.cgd.9b01353",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3979"
}

Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2020). Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D.; Zarić, S. D. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. Crystal Growth & Design 2020, 20 (2), 1025–1034. https://doi.org/10.1021/acs.cgd.9b01353. in Crystal Growth & Design
American Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_3979

Živković JM, Stanković IM, Ninković D, Zarić SD. Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D.; Zarić, S. D. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. Crystal Growth & Design 2020, 20 (2), 1025–1034. https://doi.org/10.1021/acs.cgd.9b01353. in Crystal Growth & Design. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_3979 .

Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Supplementary data for the article: Živković, J. M.; Stanković, I. M.; Ninković, D.; Zarić, S. D. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. Crystal Growth & Design 2020, 20 (2), 1025–1034. https://doi.org/10.1021/acs.cgd.9b01353" in Crystal Growth & Design (2020),
https://hdl.handle.net/21.15107/rcub_cherry_3979 .

TY  - CONF
AU  - Ninković, Dragan
AU  - Veljković, Dušan Ž.
AU  - Malenov, Dušan P.
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5266
AB  - Наше истраживање се заснива на анализи података у кристалним структурама
из Кембичке базе структурних података (CSD) и на квантнo хемијским
прорачунима. Анализа података из CSD-а омогућава да се препознају интеракције у
кристалним структурама и да се опишу геометрије ових интеракција, док помоћу
квантно-хемијских прорачуна можемо проценити интеракционе енергије и пронаћи
најстабилније геометрије интеракција. Користећи ову методологију успели смо да
препознамо и опишемо неколико нових типова интеракција.
Наше проучавање интеракција планарних метал-хелатних прстенова показало је
могућност стекинг интеракција са органским ароматичним прстеновима и
интеракције између два хелатна прстена. Израчунате енергије указују на јаке
стекинг интеракције метал-хелатних прстенова; стекинг метал-хелатних прстенова
је јачи од стекинга између два молекула бензена. Испитивања интеракција
координираних молекула воде и амонијака указују на јаче водоничне везе и јаче
ОH/π и NH/π интеракције координираних у односу на некоординоване молекуле
воде и амонијака. Прорачуни ОH/М интеракција између металног јона у квадратнo
планарним комплексима и молекулa воде указују да су ове интеракције међу
најјачим водоничним везама у било ком молекулском систему.
Студије о ароматичним молекулима указују на стекинг интеракције са великим
хоризонталним померањима између два ароматична молекула са значајно јаким
интеракцијама, енергија је 70% најјаче стекинг интеракције. Наши подаци такође
указују на то да су интеракције алифатичних прстенова са ароматичним прстеном
јаче од интеракција између два ароматична молекула, док су
алифатично/ароматичне интеракције веома честе у протеинским структурама.
AB  - Our research is based on analyzing data in crystal structures from the Cambridge
Structural Database (CSD) and on quantum chemical calculations. The analysis of the
data from the CSD enable to recognize interactions in crystal structures and to describe
the geometries of these interactions, while by quantum chemical calculations we can
evaluate interaction energies and find the most stable interaction geometries. Using this
methodology we were able to recognize and describe several new types of noncovalent
interactions.
Our study of planar metal-chelate rings interactions showed possibility of chelate ring
stacking interactions with organic aromatic rings, and stacking interactions between two
chelate rings. The calculated energies indicate strong stacking interactions of metalchelate rings; the stacking of metal-chelate rings is stronger than stacking between two
benzene molecules. Studies of interactions of coordinated water and ammonia indicate
stronger hydrogen bonds and stronger OH/π and NH/π interactions of coordinated in
comparison to noncoordianted water and ammonia. The calculations on OH/M interactions between metal ion in square-planar complexes and water molecule indicate that
these interactions are among the strongest hydrogen bonds in any molecular system.
The studies on aromatic molecules indicate stacking interactions at large horizontal
dispacements between two aromatic molecules with significantly strong interacitons, the
energy is 70% of the strongest stacking geometry. Our data also indicate that stacking
interactions of an aliphatic rings with an aromatic ring are stonger than interactions between two aromatic molecules, while aliphatic/aromatic interactions are very frequent in
protein structures.
PB  - Српско кристалографско друштво
C3  - XXVI Конференција Српског кристалографског друштва, Књига апстраката
T1  - Нековалентне интеракције комплекса метала и ароматичних молекула
T1  - Noncovalent interactions of metal complexes and aromatic molecules
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5266
ER  - 

@conference{
author = "Ninković, Dragan and Veljković, Dušan Ž. and Malenov, Dušan P. and Milovanović, Milan R. and Živković, Jelena M. and Stanković, Ivana M. and Veljković, Ivana S. and Medaković, Vesna and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2019",
abstract = "Наше истраживање се заснива на анализи података у кристалним структурама
из Кембичке базе структурних података (CSD) и на квантнo хемијским
прорачунима. Анализа података из CSD-а омогућава да се препознају интеракције у
кристалним структурама и да се опишу геометрије ових интеракција, док помоћу
квантно-хемијских прорачуна можемо проценити интеракционе енергије и пронаћи
најстабилније геометрије интеракција. Користећи ову методологију успели смо да
препознамо и опишемо неколико нових типова интеракција.
Наше проучавање интеракција планарних метал-хелатних прстенова показало је
могућност стекинг интеракција са органским ароматичним прстеновима и
интеракције између два хелатна прстена. Израчунате енергије указују на јаке
стекинг интеракције метал-хелатних прстенова; стекинг метал-хелатних прстенова
је јачи од стекинга између два молекула бензена. Испитивања интеракција
координираних молекула воде и амонијака указују на јаче водоничне везе и јаче
ОH/π и NH/π интеракције координираних у односу на некоординоване молекуле
воде и амонијака. Прорачуни ОH/М интеракција између металног јона у квадратнo
планарним комплексима и молекулa воде указују да су ове интеракције међу
најјачим водоничним везама у било ком молекулском систему.
Студије о ароматичним молекулима указују на стекинг интеракције са великим
хоризонталним померањима између два ароматична молекула са значајно јаким
интеракцијама, енергија је 70% најјаче стекинг интеракције. Наши подаци такође
указују на то да су интеракције алифатичних прстенова са ароматичним прстеном
јаче од интеракција између два ароматична молекула, док су
алифатично/ароматичне интеракције веома честе у протеинским структурама., Our research is based on analyzing data in crystal structures from the Cambridge
Structural Database (CSD) and on quantum chemical calculations. The analysis of the
data from the CSD enable to recognize interactions in crystal structures and to describe
the geometries of these interactions, while by quantum chemical calculations we can
evaluate interaction energies and find the most stable interaction geometries. Using this
methodology we were able to recognize and describe several new types of noncovalent
interactions.
Our study of planar metal-chelate rings interactions showed possibility of chelate ring
stacking interactions with organic aromatic rings, and stacking interactions between two
chelate rings. The calculated energies indicate strong stacking interactions of metalchelate rings; the stacking of metal-chelate rings is stronger than stacking between two
benzene molecules. Studies of interactions of coordinated water and ammonia indicate
stronger hydrogen bonds and stronger OH/π and NH/π interactions of coordinated in
comparison to noncoordianted water and ammonia. The calculations on OH/M interactions between metal ion in square-planar complexes and water molecule indicate that
these interactions are among the strongest hydrogen bonds in any molecular system.
The studies on aromatic molecules indicate stacking interactions at large horizontal
dispacements between two aromatic molecules with significantly strong interacitons, the
energy is 70% of the strongest stacking geometry. Our data also indicate that stacking
interactions of an aliphatic rings with an aromatic ring are stonger than interactions between two aromatic molecules, while aliphatic/aromatic interactions are very frequent in
protein structures.",
publisher = "Српско кристалографско друштво",
journal = "XXVI Конференција Српског кристалографског друштва, Књига апстраката",
title = "Нековалентне интеракције комплекса метала и ароматичних молекула, Noncovalent interactions of metal complexes and aromatic molecules",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5266"
}

Ninković, D., Veljković, D. Ž., Malenov, D. P., Milovanović, M. R., Živković, J. M., Stanković, I. M., Veljković, I. S., Medaković, V., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2019). Нековалентне интеракције комплекса метала и ароматичних молекула. in XXVI Конференција Српског кристалографског друштва, Књига апстраката
Српско кристалографско друштво..
https://hdl.handle.net/21.15107/rcub_cherry_5266

Ninković D, Veljković DŽ, Malenov DP, Milovanović MR, Živković JM, Stanković IM, Veljković IS, Medaković V, Blagojević Filipović JP, Vojislavljević-Vasilev D, Zarić SD. Нековалентне интеракције комплекса метала и ароматичних молекула. in XXVI Конференција Српског кристалографског друштва, Књига апстраката. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_5266 .

Ninković, Dragan, Veljković, Dušan Ž., Malenov, Dušan P., Milovanović, Milan R., Živković, Jelena M., Stanković, Ivana M., Veljković, Ivana S., Medaković, Vesna, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Нековалентне интеракције комплекса метала и ароматичних молекула" in XXVI Конференција Српског кристалографског друштва, Књига апстраката (2019),
https://hdl.handle.net/21.15107/rcub_cherry_5266 .

TY  - CONF
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Veljković, Dušan Ž.
AU  - Andrić, Jelena M.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5378
AB  - We studied noncovalent interactions of metal complexes and described several new 
types of these interactions. Our studies are based on analyzing data in crystal structures 
from the Cambridge Structural Database (CSD) and on quantum chemical calculations. 
The analysis of the data from the CSD enable to recognize interactions in crystal 
structures and to describe the geometries of these interactions, while by quantum 
chemical calculations we can evaluate interaction energies and find the most stable 
interaction geometries.
Our study of planar metal-chelate rings interactions, based on data in the CSD, showed 
possibility of chelate ring stacking interactions with organic aromatic rings, and 
stacking interactions between two chelate rings in crystal structures. The quantum 
chemical calculations indicate strong stacking interactions of metal-chelate rings; the 
stacking of metal- chelate rings is stronger than stacking between two benzene 
molecules.
Studies of interactions of coordinated water and ammonia indicate stronger hydrogen 
bonds and stronger OH/π and NH/π interactions of coordinated in comparison to 
noncoordianted water and ammonia. Namely in the crystal structures the interaction 
distances are shorter, while the calculations show larger interactions energies.
The calculations on OH/M interactions between metal ion in square-planar complexes 
and water molecule indicate that these interactions are among the strongest hydrogen 
bonds in any molecular system.
C3  - XVII International Conference on Coordination and Bioinorganic Chemistry, Progressive Trends in Coordination, Bioinorganic, and Applied Inorganic Chemistry, Smolenice, Slovakia, June 2-7, 2019
T1  - Noncovalent interactions of metal complexes
SP  - 122
EP  - 122
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5378
ER  - 

@conference{
author = "Ninković, Dragan and Malenov, Dušan P. and Veljković, Dušan Ž. and Andrić, Jelena M. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Zarić, Snežana D.",
year = "2019",
abstract = "We studied noncovalent interactions of metal complexes and described several new 
types of these interactions. Our studies are based on analyzing data in crystal structures 
from the Cambridge Structural Database (CSD) and on quantum chemical calculations. 
The analysis of the data from the CSD enable to recognize interactions in crystal 
structures and to describe the geometries of these interactions, while by quantum 
chemical calculations we can evaluate interaction energies and find the most stable 
interaction geometries.
Our study of planar metal-chelate rings interactions, based on data in the CSD, showed 
possibility of chelate ring stacking interactions with organic aromatic rings, and 
stacking interactions between two chelate rings in crystal structures. The quantum 
chemical calculations indicate strong stacking interactions of metal-chelate rings; the 
stacking of metal- chelate rings is stronger than stacking between two benzene 
molecules.
Studies of interactions of coordinated water and ammonia indicate stronger hydrogen 
bonds and stronger OH/π and NH/π interactions of coordinated in comparison to 
noncoordianted water and ammonia. Namely in the crystal structures the interaction 
distances are shorter, while the calculations show larger interactions energies.
The calculations on OH/M interactions between metal ion in square-planar complexes 
and water molecule indicate that these interactions are among the strongest hydrogen 
bonds in any molecular system.",
journal = "XVII International Conference on Coordination and Bioinorganic Chemistry, Progressive Trends in Coordination, Bioinorganic, and Applied Inorganic Chemistry, Smolenice, Slovakia, June 2-7, 2019",
title = "Noncovalent interactions of metal complexes",
pages = "122-122",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5378"
}

Ninković, D., Malenov, D. P., Veljković, D. Ž., Andrić, J. M., Vojislavljević-Vasilev, D., Veljković, I. S.,& Zarić, S. D.. (2019). Noncovalent interactions of metal complexes. in XVII International Conference on Coordination and Bioinorganic Chemistry, Progressive Trends in Coordination, Bioinorganic, and Applied Inorganic Chemistry, Smolenice, Slovakia, June 2-7, 2019, 122-122.
https://hdl.handle.net/21.15107/rcub_cherry_5378

Ninković D, Malenov DP, Veljković DŽ, Andrić JM, Vojislavljević-Vasilev D, Veljković IS, Zarić SD. Noncovalent interactions of metal complexes. in XVII International Conference on Coordination and Bioinorganic Chemistry, Progressive Trends in Coordination, Bioinorganic, and Applied Inorganic Chemistry, Smolenice, Slovakia, June 2-7, 2019. 2019;:122-122.
https://hdl.handle.net/21.15107/rcub_cherry_5378 .

Ninković, Dragan, Malenov, Dušan P., Veljković, Dušan Ž., Andrić, Jelena M., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Zarić, Snežana D., "Noncovalent interactions of metal complexes" in XVII International Conference on Coordination and Bioinorganic Chemistry, Progressive Trends in Coordination, Bioinorganic, and Applied Inorganic Chemistry, Smolenice, Slovakia, June 2-7, 2019 (2019):122-122,
https://hdl.handle.net/21.15107/rcub_cherry_5378 .

TY  - JOUR
AU  - Gandra, Upendar Reddy
AU  - Sinopoli, Alessandro
AU  - Moncho, Salvador
AU  - Nanda Kumar, Manjula
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
AU  - Sohail, Muhammad
AU  - Al-Meer, Saeed
AU  - Brothers, Edward N.
AU  - Mazloum, Nayef A.
AU  - Al-Hashimi, Mohammed
AU  - Bazzi, Hassan S.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3636
AB  - Carbon monoxide (CO) is an important biological gasotransmitter in living cells. Precise spatial and temporal control over release of CO is a major requirement for clinical application. To date, the most reported carbon monoxide releasing materials use expensive fabrication methods and require harmful and poorly designed tissue-penetrating UV irradiation to initiate the CO release precisely at infected sites. Herein, we report the first example of utilizing a green light-responsive CO-releasing polymer P synthesized via ring-opening metathesis polymerization. Both monomer M and polymer P were very stable under dark conditions and CO release was effectively triggered using minimal power and low energy wavelength irradiation (550 nm, ≤28 mW). Time-dependent density functional theory (TD-DFT) calculations were carried out to simulate the electronic transition and insight into the nature of the excitations for both L and M. TD-DFT calculations indicate that the absorption peak of M is mainly due to the excitation of the seventh singlet excited state, S7. Furthermore, stretchable materials using polytetrafluoroethylene (PTFE) strips based on P were fabricated to afford P-PTFE, which can be used as a simple, inexpensive, and portable CO storage bandage. Insignificant cytotoxicity as well as cell permeability was found for M and P against human embryonic kidney cells.
PB  - American Chemical Society
T2  - ACS Applied Materials and Interfaces
T1  - Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization
VL  - 11
IS  - 37
SP  - 34376
EP  - 34384
DO  - 10.1021/acsami.9b12628
ER  - 

@article{
author = "Gandra, Upendar Reddy and Sinopoli, Alessandro and Moncho, Salvador and Nanda Kumar, Manjula and Ninković, Dragan and Zarić, Snežana D. and Sohail, Muhammad and Al-Meer, Saeed and Brothers, Edward N. and Mazloum, Nayef A. and Al-Hashimi, Mohammed and Bazzi, Hassan S.",
year = "2019",
abstract = "Carbon monoxide (CO) is an important biological gasotransmitter in living cells. Precise spatial and temporal control over release of CO is a major requirement for clinical application. To date, the most reported carbon monoxide releasing materials use expensive fabrication methods and require harmful and poorly designed tissue-penetrating UV irradiation to initiate the CO release precisely at infected sites. Herein, we report the first example of utilizing a green light-responsive CO-releasing polymer P synthesized via ring-opening metathesis polymerization. Both monomer M and polymer P were very stable under dark conditions and CO release was effectively triggered using minimal power and low energy wavelength irradiation (550 nm, ≤28 mW). Time-dependent density functional theory (TD-DFT) calculations were carried out to simulate the electronic transition and insight into the nature of the excitations for both L and M. TD-DFT calculations indicate that the absorption peak of M is mainly due to the excitation of the seventh singlet excited state, S7. Furthermore, stretchable materials using polytetrafluoroethylene (PTFE) strips based on P were fabricated to afford P-PTFE, which can be used as a simple, inexpensive, and portable CO storage bandage. Insignificant cytotoxicity as well as cell permeability was found for M and P against human embryonic kidney cells.",
publisher = "American Chemical Society",
journal = "ACS Applied Materials and Interfaces",
title = "Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization",
volume = "11",
number = "37",
pages = "34376-34384",
doi = "10.1021/acsami.9b12628"
}

Gandra, U. R., Sinopoli, A., Moncho, S., Nanda Kumar, M., Ninković, D., Zarić, S. D., Sohail, M., Al-Meer, S., Brothers, E. N., Mazloum, N. A., Al-Hashimi, M.,& Bazzi, H. S.. (2019). Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization. in ACS Applied Materials and Interfaces
American Chemical Society., 11(37), 34376-34384.
https://doi.org/10.1021/acsami.9b12628

Gandra UR, Sinopoli A, Moncho S, Nanda Kumar M, Ninković D, Zarić SD, Sohail M, Al-Meer S, Brothers EN, Mazloum NA, Al-Hashimi M, Bazzi HS. Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization. in ACS Applied Materials and Interfaces. 2019;11(37):34376-34384.
doi:10.1021/acsami.9b12628 .

Gandra, Upendar Reddy, Sinopoli, Alessandro, Moncho, Salvador, Nanda Kumar, Manjula, Ninković, Dragan, Zarić, Snežana D., Sohail, Muhammad, Al-Meer, Saeed, Brothers, Edward N., Mazloum, Nayef A., Al-Hashimi, Mohammed, Bazzi, Hassan S., "Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization" in ACS Applied Materials and Interfaces, 11, no. 37 (2019):34376-34384,
https://doi.org/10.1021/acsami.9b12628 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Ninković, Dragan
AU  - Sredojević, Dušan N.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/340
AB  - In the above paper the results of the calculations performed with incompletely optimized structure of [Ni(C3H3O2)(HCO2)] were presented. In the optimized structure of [Ni(C3H3O2)(HCO2)], the electrostatic potential above nickel is more positive, and CCSD(T)/CBS interaction energies of Ni–ΩM, Ni–ΩΩ and Ni–ΩC geometries are −5.11 kcal mol−1, −4.24 kcal mol−1, and −4.58 kcal mol−1, respectively. The ωB97xD/def2-TZVP energies at the minima on the potential energy curve are −5.49 kcal mol−1 (at r=0.5 Å) and −4.82 kcal mol−1 (at r=3.0 Å). These errors do not change the discussion or conclusions in the text. The authors apologize for this oversight. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
T2  - Chemphyschem
T1  - Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114)
VL  - 19
IS  - 15
SP  - 1932
DO  - 10.1002/cphc.201800549
ER  - 

@article{
author = "Malenov, Dušan P. and Ninković, Dragan and Sredojević, Dušan N. and Zarić, Snežana D.",
year = "2018",
abstract = "In the above paper the results of the calculations performed with incompletely optimized structure of [Ni(C3H3O2)(HCO2)] were presented. In the optimized structure of [Ni(C3H3O2)(HCO2)], the electrostatic potential above nickel is more positive, and CCSD(T)/CBS interaction energies of Ni–ΩM, Ni–ΩΩ and Ni–ΩC geometries are −5.11 kcal mol−1, −4.24 kcal mol−1, and −4.58 kcal mol−1, respectively. The ωB97xD/def2-TZVP energies at the minima on the potential energy curve are −5.49 kcal mol−1 (at r=0.5 Å) and −4.82 kcal mol−1 (at r=3.0 Å). These errors do not change the discussion or conclusions in the text. The authors apologize for this oversight. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
journal = "Chemphyschem",
title = "Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114)",
volume = "19",
number = "15",
pages = "1932",
doi = "10.1002/cphc.201800549"
}

Malenov, D. P., Ninković, D., Sredojević, D. N.,& Zarić, S. D.. (2018). Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114). in Chemphyschem, 19(15), 1932.
https://doi.org/10.1002/cphc.201800549

Malenov DP, Ninković D, Sredojević DN, Zarić SD. Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114). in Chemphyschem. 2018;19(15):1932.
doi:10.1002/cphc.201800549 .

Malenov, Dušan P., Ninković, Dragan, Sredojević, Dušan N., Zarić, Snežana D., "Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114)" in Chemphyschem, 19, no. 15 (2018):1932,
https://doi.org/10.1002/cphc.201800549 . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3118
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry - A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .

TY  - DATA
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3119
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3119
ER  - 

@misc{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3119"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3119

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351" in Chemistry - A European Journal (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2506
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry. A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .