TY  - JOUR
AU  - Živković, Jelena M
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5698
AB  - In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.
PB  - ACS Publication
T2  - Cryst. Growth Des.
T1  - Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere
VL  - 22
IS  - 9
SP  - 5198
EP  - 5205
DO  - 10.1021/acs.cgd.2c00196
ER  - 

@article{
author = "Živković, Jelena M and Milovanović, Milan R. and Zarić, Snežana D.",
year = "2022",
abstract = "In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.",
publisher = "ACS Publication",
journal = "Cryst. Growth Des.",
title = "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere",
volume = "22",
number = "9",
pages = "5198-5205",
doi = "10.1021/acs.cgd.2c00196"
}

Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196

Živković JM, Milovanović MR, Zarić SD. Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.. 2022;22(9):5198-5205.
doi:10.1021/acs.cgd.2c00196 .

Živković, Jelena M, Milovanović, Milan R., Zarić, Snežana D., "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere" in Cryst. Growth Des., 22, no. 9 (2022):5198-5205,
https://doi.org/10.1021/acs.cgd.2c00196 . .

TY  - JOUR
AU  - Živković, Jelena M
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5699
AB  - In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.
PB  - ACS Publication
T2  - Cryst. Growth Des.
T1  - Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere
VL  - 22
IS  - 9
SP  - 5198
EP  - 5205
DO  - 10.1021/acs.cgd.2c00196
ER  - 

@article{
author = "Živković, Jelena M and Milovanović, Milan R. and Zarić, Snežana D.",
year = "2022",
abstract = "In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.",
publisher = "ACS Publication",
journal = "Cryst. Growth Des.",
title = "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere",
volume = "22",
number = "9",
pages = "5198-5205",
doi = "10.1021/acs.cgd.2c00196"
}

Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196

Živković JM, Milovanović MR, Zarić SD. Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.. 2022;22(9):5198-5205.
doi:10.1021/acs.cgd.2c00196 .

Živković, Jelena M, Milovanović, Milan R., Zarić, Snežana D., "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere" in Cryst. Growth Des., 22, no. 9 (2022):5198-5205,
https://doi.org/10.1021/acs.cgd.2c00196 . .

TY  - DATA
AU  - Živković, Jelena M
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5700
AB  - In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.
PB  - ACS Publication
T2  - Cryst. Growth Des.
T1  - Supplementary material for: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5700
ER  - 

@misc{
author = "Živković, Jelena M and Milovanović, Milan R. and Zarić, Snežana D.",
year = "2022",
abstract = "In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.",
publisher = "ACS Publication",
journal = "Cryst. Growth Des.",
title = "Supplementary material for: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5700"
}

Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Supplementary material for: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196. in Cryst. Growth Des.
ACS Publication..
https://hdl.handle.net/21.15107/rcub_cherry_5700

Živković JM, Milovanović MR, Zarić SD. Supplementary material for: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196. in Cryst. Growth Des.. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5700 .

Živković, Jelena M, Milovanović, Milan R., Zarić, Snežana D., "Supplementary material for: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.
ACS Publication., 22(9), 5198-5205.
https://doi.org/10.1021/acs.cgd.2c00196" in Cryst. Growth Des. (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5700 .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
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 B. 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. B., 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 DB, 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 B., 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  - JOUR
AU  - Živković, Jelena M.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4998
AB  - The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.
PB  - ACS
T2  - Crystal Growth and Design
T1  - Strong Hydrogen Bonds of Coordinated Ammonia Molecules
VL  - 22
IS  - 1
SP  - 148
EP  - 158
DO  - 10.1021/acs.cgd.1c00685
ER  - 

@article{
author = "Živković, Jelena M. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2022",
abstract = "The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.",
publisher = "ACS",
journal = "Crystal Growth and Design",
title = "Strong Hydrogen Bonds of Coordinated Ammonia Molecules",
volume = "22",
number = "1",
pages = "148-158",
doi = "10.1021/acs.cgd.1c00685"
}

Živković, J. M., Veljković, D. Ž.,& Zarić, S. D.. (2022). Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design
ACS., 22(1), 148-158.
https://doi.org/10.1021/acs.cgd.1c00685

Živković JM, Veljković DŽ, Zarić SD. Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design. 2022;22(1):148-158.
doi:10.1021/acs.cgd.1c00685 .

Živković, Jelena M., Veljković, Dušan Ž., Zarić, Snežana D., "Strong Hydrogen Bonds of Coordinated Ammonia Molecules" in Crystal Growth and Design, 22, no. 1 (2022):148-158,
https://doi.org/10.1021/acs.cgd.1c00685 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana
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 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., 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 I, 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, 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  - 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  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević–Vasilev, Dubravka Z.
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 B. and Blagojević Filipović, Jelena P. and Vojislavljević–Vasilev, Dubravka Z. 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. B., Blagojević Filipović, J. P., Vojislavljević–Vasilev, D. Z., 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 DB, Blagojević Filipović JP, Vojislavljević–Vasilev DZ, 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 B., Blagojević Filipović, Jelena P., Vojislavljević–Vasilev, Dubravka Z., 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 B.
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević–Vasilev, Dubravka Z.
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
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  - Acta Crystallographica, section A
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 B. and Blagojević Filipović, Jelena P. and Vojislavljević–Vasilev, Dubravka Z. 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 = "Acta Crystallographica, section A",
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. B., Blagojević Filipović, J. P., Vojislavljević–Vasilev, D. Z., 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 Acta Crystallographica, section A
Wiley., A77, C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275

Milovanović MR, Živković JM, Ninković DB, Blagojević Filipović JP, Vojislavljević–Vasilev DZ, 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 Acta Crystallographica, section A. 2021;A77:C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević Filipović, Jelena P., Vojislavljević–Vasilev, Dubravka Z., 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 Acta Crystallographica, section A, A77 (2021):C192,
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

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  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana
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 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., 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 I, 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, 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  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4873
AB  - Half-sandwich compounds of benzene, cyclopentadienyl, pentamethylcyclopentadienyl, and indenyl were studied as a new type of aromatic π-systems for interactions with halide anions. Although uncoordinated benzene forms only C−H⋅⋅⋅anion interactions, and hexafluorobenzene forms only anion-π interactions, aromatic ligands in half-sandwich compounds can form both types of interactions, because their entire electrostatic potential surface is positive. These aromatic ligands can form stronger anion-π interactions than organic aromatic molecules, as a consequence of more pronounced dispersion and induction energy components. Moreover, C−H⋅⋅⋅anion interactions of aromatic ligands are stronger than anion-π interactions, and significantly stronger than C−H⋅⋅⋅anion interactions of benzene. Our study shows that transition-metal coordination can make aromatic moieties suitable for strong interactions with anions, and gives insight into the design of new anion receptors.
PB  - Wiley
T2  - Chemistry – A European Journal
T1  - New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds
VL  - 27
IS  - 71
SP  - 17862
EP  - 17872
DO  - 10.1002/chem.202102896
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2021",
abstract = "Half-sandwich compounds of benzene, cyclopentadienyl, pentamethylcyclopentadienyl, and indenyl were studied as a new type of aromatic π-systems for interactions with halide anions. Although uncoordinated benzene forms only C−H⋅⋅⋅anion interactions, and hexafluorobenzene forms only anion-π interactions, aromatic ligands in half-sandwich compounds can form both types of interactions, because their entire electrostatic potential surface is positive. These aromatic ligands can form stronger anion-π interactions than organic aromatic molecules, as a consequence of more pronounced dispersion and induction energy components. Moreover, C−H⋅⋅⋅anion interactions of aromatic ligands are stronger than anion-π interactions, and significantly stronger than C−H⋅⋅⋅anion interactions of benzene. Our study shows that transition-metal coordination can make aromatic moieties suitable for strong interactions with anions, and gives insight into the design of new anion receptors.",
publisher = "Wiley",
journal = "Chemistry – A European Journal",
title = "New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds",
volume = "27",
number = "71",
pages = "17862-17872",
doi = "10.1002/chem.202102896"
}

Malenov, D. P.,& Zarić, S. D.. (2021). New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. in Chemistry – A European Journal
Wiley., 27(71), 17862-17872.
https://doi.org/10.1002/chem.202102896

Malenov DP, Zarić SD. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. in Chemistry – A European Journal. 2021;27(71):17862-17872.
doi:10.1002/chem.202102896 .

Malenov, Dušan P., Zarić, Snežana D., "New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds" in Chemistry – A European Journal, 27, no. 71 (2021):17862-17872,
https://doi.org/10.1002/chem.202102896 . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4874
PB  - Wiley
T2  - Chemistry – A European Journal
T1  - Supplementary data for article: Malenov, D. P.; Zarić, S. D. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. Chemistry – A European Journal 2021, 27 (71), 17862–17872. https://doi.org/10.1002/chem.202102896.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4874
ER  - 

@misc{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2021",
publisher = "Wiley",
journal = "Chemistry – A European Journal",
title = "Supplementary data for article: Malenov, D. P.; Zarić, S. D. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. Chemistry – A European Journal 2021, 27 (71), 17862–17872. https://doi.org/10.1002/chem.202102896.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4874"
}

Malenov, D. P.,& Zarić, S. D.. (2021). Supplementary data for article: Malenov, D. P.; Zarić, S. D. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. Chemistry – A European Journal 2021, 27 (71), 17862–17872. https://doi.org/10.1002/chem.202102896.. in Chemistry – A European Journal
Wiley..
https://hdl.handle.net/21.15107/rcub_cherry_4874

Malenov DP, Zarić SD. Supplementary data for article: Malenov, D. P.; Zarić, S. D. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. Chemistry – A European Journal 2021, 27 (71), 17862–17872. https://doi.org/10.1002/chem.202102896.. in Chemistry – A European Journal. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4874 .

Malenov, Dušan P., Zarić, Snežana D., "Supplementary data for article: Malenov, D. P.; Zarić, S. D. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. Chemistry – A European Journal 2021, 27 (71), 17862–17872. https://doi.org/10.1002/chem.202102896." in Chemistry – A European Journal (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4874 .

TY  - CONF
AU  - Zarić, Snežana D.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana
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 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., 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 I, 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, 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  - Malenov, Dušan P.
AU  - Veljković, Ivana
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 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., 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 I, 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, 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  - JOUR
AU  - Milovanović, Milan R.
AU  - Boucher, Mélanie
AU  - Cornaton, Yann
AU  - Zarić, Snežana D.
AU  - Pfeffer, Michel
AU  - Djukic, Jean-Pierre
PY  - 2021
UR  - https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202100750
UR  - C:\Users\Ana\Zotero\storage\ZAYTN3C5\Milovanović et al. - 2021 - The Thermochemistry of Alkyne Insertion into a Pal.pdf
UR  - C:\Users\Ana\Zotero\storage\JYEI976E\ejic.html
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4783
AB  - In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the Pd−C bond of cyclopalladated compounds is known, no information is available so far about their thermochemistry. The enthalpies of the reactions of Ph−C≡C−Ph and MeOC(O)−C≡C(O)COMe with the bisacetonitrilo salt of the N,N-benzylamine palladacycle were determined by ITC in chlorobenzene after having optimized the conditions to ensure that only the double and a single insertion of alkynes were occurring respectively. The reaction energy profile established by DFT for the double insertion process involving Ph−C≡C−Ph confirmed earlier conclusions on the rate determining character of the first insertion. Further computations of reaction enthalpies reveal significant discrepancies between ITC and DFT-D/continuum solvation enthalpies, that are suspected to arise from an unexpected explicit noncovalent interaction of PhCl with the components of the reaction.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT
VL  - 2021
IS  - 45
SP  - 4690
EP  - 4699
DO  - 10.1002/ejic.202100750
ER  - 

@article{
author = "Milovanović, Milan R. and Boucher, Mélanie and Cornaton, Yann and Zarić, Snežana D. and Pfeffer, Michel and Djukic, Jean-Pierre",
year = "2021",
abstract = "In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the Pd−C bond of cyclopalladated compounds is known, no information is available so far about their thermochemistry. The enthalpies of the reactions of Ph−C≡C−Ph and MeOC(O)−C≡C(O)COMe with the bisacetonitrilo salt of the N,N-benzylamine palladacycle were determined by ITC in chlorobenzene after having optimized the conditions to ensure that only the double and a single insertion of alkynes were occurring respectively. The reaction energy profile established by DFT for the double insertion process involving Ph−C≡C−Ph confirmed earlier conclusions on the rate determining character of the first insertion. Further computations of reaction enthalpies reveal significant discrepancies between ITC and DFT-D/continuum solvation enthalpies, that are suspected to arise from an unexpected explicit noncovalent interaction of PhCl with the components of the reaction.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT",
volume = "2021",
number = "45",
pages = "4690-4699",
doi = "10.1002/ejic.202100750"
}

Milovanović, M. R., Boucher, M., Cornaton, Y., Zarić, S. D., Pfeffer, M.,& Djukic, J.. (2021). The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT. in European Journal of Inorganic Chemistry
Wiley., 2021(45), 4690-4699.
https://doi.org/10.1002/ejic.202100750

Milovanović MR, Boucher M, Cornaton Y, Zarić SD, Pfeffer M, Djukic J. The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT. in European Journal of Inorganic Chemistry. 2021;2021(45):4690-4699.
doi:10.1002/ejic.202100750 .

Milovanović, Milan R., Boucher, Mélanie, Cornaton, Yann, Zarić, Snežana D., Pfeffer, Michel, Djukic, Jean-Pierre, "The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT" in European Journal of Inorganic Chemistry, 2021, no. 45 (2021):4690-4699,
https://doi.org/10.1002/ejic.202100750 . .

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4790
AB  - The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements
VL  - 21
IS  - 9
SP  - 4947
EP  - 4958
DO  - 10.1021/acs.cgd.1c00392
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2021",
abstract = "The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements",
volume = "21",
number = "9",
pages = "4947-4958",
doi = "10.1021/acs.cgd.1c00392"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2021). Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design
American Chemical Society., 21(9), 4947-4958.
https://doi.org/10.1021/acs.cgd.1c00392

Blagojević Filipović JP, Zarić SD. Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design. 2021;21(9):4947-4958.
doi:10.1021/acs.cgd.1c00392 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements" in Crystal Growth & Design, 21, no. 9 (2021):4947-4958,
https://doi.org/10.1021/acs.cgd.1c00392 . .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5264
AB  - The Cambridge Structural Database (CSD) is searched for mutual contacts between six-membered resonance-assisted hydrogenbridged
rings (RAHB) (the example of a fragment is shown in Fig. 1a) [1] and for contacts between six-membered RAHB rings and
C6-aromatic rings (Fig. 1b). There is a quite large prevalence of parallel contacts in the set of RAHB/RAHB contacts, since 91% from
totally 678 contacts found are parallel contacts, mostly with antiparallel orientation of the rings [1]. At the other side, the prevalence of
parallel contacts in the set of RAHB/C6-aromatic contacts is not so pronounced, since 59% from totally 677 contacts found are parallel
contacts. The distances between the interacting ring planes are mostly between 3.0 and 4.0 Å, while horizontal displacements are
mostly in the range 0.0-3.0 Å in both parallel RAHB/RAHB and RAHB/C6-aromatic contacts.
The interaction energy calculations were performed on stacked dimer model systems based on abundance in the CSD. The strongest
calculated RAHB/RAHB interaction is -4.7 kcal/mol, while the strongest calculated RAHB/benzene interaction is significantly weaker
-3.7 kcal/mol. However, RAHB/RAHB stacking interactions can be stronger or weaker than the corresponding RAHB/benzene
stacking interactions, depending on the RAHB ring system. The Symmetry Adopted Perturbation Theory (SAPT) calculations show
that the dominant contribution in total RAHB/RAHB stacking interaction energy is the dispersion term, which can be mostly or
completely cancelled by the exchange repulsion term, hence, the electrostatic term can be effectively dominant. Depending on the
RAHB ring system, the electrostatic contribution can be practically equal to the net dispersion contribution (the sum of dispersion and
exchange-repulsion terms) [1]. The electrostatic term is effectively dominant in all RAHB/benzene systems observed, due to the
almost complete cancellation of the dispersion by the exchange-repulsion terms.
C3  - 25th Congress of the International Union of Crystallography
T1  - Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5264
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2021",
abstract = "The Cambridge Structural Database (CSD) is searched for mutual contacts between six-membered resonance-assisted hydrogenbridged
rings (RAHB) (the example of a fragment is shown in Fig. 1a) [1] and for contacts between six-membered RAHB rings and
C6-aromatic rings (Fig. 1b). There is a quite large prevalence of parallel contacts in the set of RAHB/RAHB contacts, since 91% from
totally 678 contacts found are parallel contacts, mostly with antiparallel orientation of the rings [1]. At the other side, the prevalence of
parallel contacts in the set of RAHB/C6-aromatic contacts is not so pronounced, since 59% from totally 677 contacts found are parallel
contacts. The distances between the interacting ring planes are mostly between 3.0 and 4.0 Å, while horizontal displacements are
mostly in the range 0.0-3.0 Å in both parallel RAHB/RAHB and RAHB/C6-aromatic contacts.
The interaction energy calculations were performed on stacked dimer model systems based on abundance in the CSD. The strongest
calculated RAHB/RAHB interaction is -4.7 kcal/mol, while the strongest calculated RAHB/benzene interaction is significantly weaker
-3.7 kcal/mol. However, RAHB/RAHB stacking interactions can be stronger or weaker than the corresponding RAHB/benzene
stacking interactions, depending on the RAHB ring system. The Symmetry Adopted Perturbation Theory (SAPT) calculations show
that the dominant contribution in total RAHB/RAHB stacking interaction energy is the dispersion term, which can be mostly or
completely cancelled by the exchange repulsion term, hence, the electrostatic term can be effectively dominant. Depending on the
RAHB ring system, the electrostatic contribution can be practically equal to the net dispersion contribution (the sum of dispersion and
exchange-repulsion terms) [1]. The electrostatic term is effectively dominant in all RAHB/benzene systems observed, due to the
almost complete cancellation of the dispersion by the exchange-repulsion terms.",
journal = "25th Congress of the International Union of Crystallography",
title = "Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5264"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2021). Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts. in 25th Congress of the International Union of Crystallography.
https://hdl.handle.net/21.15107/rcub_cherry_5264

Blagojević Filipović JP, Zarić SD. Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts. in 25th Congress of the International Union of Crystallography. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_5264 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts" in 25th Congress of the International Union of Crystallography (2021),
https://hdl.handle.net/21.15107/rcub_cherry_5264 .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5270
AB  - The Symmetry Adapted Perturbation Theory (SAPT) energy decomposition
analysis is applied for studying the nature of stacking interaction occurring
in homodimers of resonance-assisted hydrogen-bridged (RAHB) rings and
heterodimers of RAHB and benzene rings. The contribution of various
energy terms is dependent on the composition of a RAHB ring and can be
rationalized based on electrostatic potential maps.
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry
T1  - The nature of stacking interactions of the resonance-assisted hydrogen-bridged rings
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5270
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2021",
abstract = "The Symmetry Adapted Perturbation Theory (SAPT) energy decomposition
analysis is applied for studying the nature of stacking interaction occurring
in homodimers of resonance-assisted hydrogen-bridged (RAHB) rings and
heterodimers of RAHB and benzene rings. The contribution of various
energy terms is dependent on the composition of a RAHB ring and can be
rationalized based on electrostatic potential maps.",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry",
title = "The nature of stacking interactions of the resonance-assisted hydrogen-bridged rings",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5270"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2021). The nature of stacking interactions of the resonance-assisted hydrogen-bridged rings. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry.
https://hdl.handle.net/21.15107/rcub_cherry_5270

Blagojević Filipović JP, Zarić SD. The nature of stacking interactions of the resonance-assisted hydrogen-bridged rings. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_5270 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "The nature of stacking interactions of the resonance-assisted hydrogen-bridged rings" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry (2021),
https://hdl.handle.net/21.15107/rcub_cherry_5270 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5353
AB  - Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
T1  - Theoretical study of geometries and energies of the Pt...H interactions
SP  - 118
EP  - 118
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5353
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021",
title = "Theoretical study of geometries and energies of the Pt...H interactions",
pages = "118-118",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5353"
}

Veljković, D. Ž., Kretić, D. S., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2021). Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
Society of Physical Chemists of Serbia., 118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353

Veljković DŽ, Kretić DS, Vojislavljević-Vasilev D, Zarić SD. Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021. 2021;:118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353 .

Veljković, Dušan Ž., Kretić, Danijela S., Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Theoretical study of geometries and energies of the Pt...H interactions" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021 (2021):118-118,
https://hdl.handle.net/21.15107/rcub_cherry_5353 .

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  - 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  - 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  - 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  - Malenov, Dušan P.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4029
AB  - In the crystal structures of methylated cyclopentadienyl (Cp) complexes (MeCp, Me4Cp and Me5Cp) deposited in the Cambridge Structural Database, certain orientation types of stacked contacts can be noted as the most frequent. These orientation preferences can be well explained by the matching of oppositely charged regions of electrostatic potential. Parallel displaced stacking, large offset stacking and C - H⋯π interactions are the dominant interaction types that are responsible for the arrangement in the crystal structures of stacked methylated Cp complexes.
PB  - International Union of Crystallography
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes
VL  - 76
IS  - 2
SP  - 252
EP  - 258
DO  - 10.1107/S2052520620002206
ER  - 

@article{
author = "Malenov, Dušan P. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "In the crystal structures of methylated cyclopentadienyl (Cp) complexes (MeCp, Me4Cp and Me5Cp) deposited in the Cambridge Structural Database, certain orientation types of stacked contacts can be noted as the most frequent. These orientation preferences can be well explained by the matching of oppositely charged regions of electrostatic potential. Parallel displaced stacking, large offset stacking and C - H⋯π interactions are the dominant interaction types that are responsible for the arrangement in the crystal structures of stacked methylated Cp complexes.",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes",
volume = "76",
number = "2",
pages = "252-258",
doi = "10.1107/S2052520620002206"
}

Malenov, D. P., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
International Union of Crystallography., 76(2), 252-258.
https://doi.org/10.1107/S2052520620002206

Malenov DP, Blagojević Filipović JP, Zarić SD. Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2020;76(2):252-258.
doi:10.1107/S2052520620002206 .

Malenov, Dušan P., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 76, no. 2 (2020):252-258,
https://doi.org/10.1107/S2052520620002206 . .