TY  - JOUR
AU  - Skaro Bogojevic, S
AU  - Perminova, D
AU  - Jaksic, J
AU  - Milcic, M
AU  - Medakovic, V
AU  - Milovanovic, J
AU  - Nikodinovic-Runic, J
AU  - Maslak, V
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6476
AB  - Poly(ethylene terephthalate) (PET) is widely used material in the healthcare due to its mechanical properties including resistance to chemicals and abrasion. However, it is susceptible to bacterial attachment and contamination. This study addresses some newly designed model compounds of PET with antimicrobial properties that could potentially be incorporated into PET materials. All compounds were synthesized for the first time by labeling an integral part of PET with chromophores in the form of esters of cinnamic and ferulic acids. After complete structural characterization, the effect of new compounds on microbial growth and communication (quorum sensing, QS) was analyzed and further investigated using molecular docking. The obtained results indicate that the introduction of chromophores that have one part of cinnamic acid enriched with a methoxy functional group in them acts as QS modulators. Moreover, compounds exhibited dose-dependent selectivity toward QS signaling pathways and the highest tested concentration of compounds showed Pseudomonas Quinolone Signal (PQS) inhibitory activity suggesting that these compounds have a potential effect on pyocyanin production. Docking studies demonstrated that compounds hold binding power to all four QS protein targets (LuxP, periplasmatic protein that binds AI-2 inducer and forms a complex able to transduce the autoinducer signal, RhIR protein that is a key QS transcriptional regulator that activates the genes involved in the synthesis of rhamnolipids and pyocyanin, AbaI protein that has a role in QS signal transduction, and LasR protein which is a key QS transcriptional regulator that activates transcription of genes coding for some virulence-associated traits) while the highest binding strength is observed with compounds 2 and 6 containing single cinnamic acid fragment, suggesting their further biomedical application.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Novel cinnamic acid-based PET derivatives as quorum sensing modulators
VL  - 1300
SP  - 137291
DO  - 10.1016/j.molstruc.2023.137291
ER  - 

@article{
author = "Skaro Bogojevic, S and Perminova, D and Jaksic, J and Milcic, M and Medakovic, V and Milovanovic, J and Nikodinovic-Runic, J and Maslak, V",
year = "2024",
abstract = "Poly(ethylene terephthalate) (PET) is widely used material in the healthcare due to its mechanical properties including resistance to chemicals and abrasion. However, it is susceptible to bacterial attachment and contamination. This study addresses some newly designed model compounds of PET with antimicrobial properties that could potentially be incorporated into PET materials. All compounds were synthesized for the first time by labeling an integral part of PET with chromophores in the form of esters of cinnamic and ferulic acids. After complete structural characterization, the effect of new compounds on microbial growth and communication (quorum sensing, QS) was analyzed and further investigated using molecular docking. The obtained results indicate that the introduction of chromophores that have one part of cinnamic acid enriched with a methoxy functional group in them acts as QS modulators. Moreover, compounds exhibited dose-dependent selectivity toward QS signaling pathways and the highest tested concentration of compounds showed Pseudomonas Quinolone Signal (PQS) inhibitory activity suggesting that these compounds have a potential effect on pyocyanin production. Docking studies demonstrated that compounds hold binding power to all four QS protein targets (LuxP, periplasmatic protein that binds AI-2 inducer and forms a complex able to transduce the autoinducer signal, RhIR protein that is a key QS transcriptional regulator that activates the genes involved in the synthesis of rhamnolipids and pyocyanin, AbaI protein that has a role in QS signal transduction, and LasR protein which is a key QS transcriptional regulator that activates transcription of genes coding for some virulence-associated traits) while the highest binding strength is observed with compounds 2 and 6 containing single cinnamic acid fragment, suggesting their further biomedical application.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Novel cinnamic acid-based PET derivatives as quorum sensing modulators",
volume = "1300",
pages = "137291",
doi = "10.1016/j.molstruc.2023.137291"
}

Skaro Bogojevic, S., Perminova, D., Jaksic, J., Milcic, M., Medakovic, V., Milovanovic, J., Nikodinovic-Runic, J.,& Maslak, V.. (2024). Novel cinnamic acid-based PET derivatives as quorum sensing modulators. in Journal of Molecular Structure
Elsevier., 1300, 137291.
https://doi.org/10.1016/j.molstruc.2023.137291

Skaro Bogojevic S, Perminova D, Jaksic J, Milcic M, Medakovic V, Milovanovic J, Nikodinovic-Runic J, Maslak V. Novel cinnamic acid-based PET derivatives as quorum sensing modulators. in Journal of Molecular Structure. 2024;1300:137291.
doi:10.1016/j.molstruc.2023.137291 .

Skaro Bogojevic, S, Perminova, D, Jaksic, J, Milcic, M, Medakovic, V, Milovanovic, J, Nikodinovic-Runic, J, Maslak, V, "Novel cinnamic acid-based PET derivatives as quorum sensing modulators" in Journal of Molecular Structure, 1300 (2024):137291,
https://doi.org/10.1016/j.molstruc.2023.137291 . .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Ivana S.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6384
AB  - In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures
VL  - 1230
SP  - 114381
DO  - 10.1016/j.comptc.2023.114381
ER  - 

@article{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Ivana S.",
year = "2023",
abstract = "In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures",
volume = "1230",
pages = "114381",
doi = "10.1016/j.comptc.2023.114381"
}

Kretić, D. S., Medaković, V.,& Veljković, I. S.. (2023). Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry
Elsevier., 1230, 114381.
https://doi.org/10.1016/j.comptc.2023.114381

Kretić DS, Medaković V, Veljković IS. Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry. 2023;1230:114381.
doi:10.1016/j.comptc.2023.114381 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S., "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures" in Computational and Theoretical Chemistry, 1230 (2023):114381,
https://doi.org/10.1016/j.comptc.2023.114381 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Malinić, Miroslavka
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
AB  - Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
T1  - Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6291
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Malinić, Miroslavka and Veljković, Ivana S. and Medaković, Vesna",
year = "2023",
abstract = "Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

Veljković, D. Ž., Malinić, M., Veljković, I. S.,& Medaković, V.. (2023). Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
Belgrade : Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6291

Veljković DŽ, Malinić M, Veljković IS, Medaković V. Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

Veljković, Dušan Ž., Malinić, Miroslavka, Veljković, Ivana S., Medaković, Vesna, "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor" in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5674
AB  - The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.
PB  - MDPI
T2  - Crystals
T1  - How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points
VL  - 12
IS  - 10
SP  - 1455
DO  - 10.3390/cryst12101455
ER  - 

@article{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Dušan Ž.",
year = "2022",
abstract = "The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.",
publisher = "MDPI",
journal = "Crystals",
title = "How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points",
volume = "12",
number = "10",
pages = "1455",
doi = "10.3390/cryst12101455"
}

Kretić, D. S., Medaković, V.,& Veljković, D. Ž.. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. in Crystals
MDPI., 12(10), 1455.
https://doi.org/10.3390/cryst12101455

Kretić DS, Medaković V, Veljković DŽ. How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. in Crystals. 2022;12(10):1455.
doi:10.3390/cryst12101455 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Dušan Ž., "How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points" in Crystals, 12, no. 10 (2022):1455,
https://doi.org/10.3390/cryst12101455 . .

TY  - DATA
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5712
AB  - The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.
PB  - MDPI
T2  - Crystals
T1  - Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455
VL  - 12
IS  - 10
SP  - 1455
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5712
ER  - 

@misc{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Dušan Ž.",
year = "2022",
abstract = "The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.",
publisher = "MDPI",
journal = "Crystals",
title = "Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455",
volume = "12",
number = "10",
pages = "1455",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5712"
}

Kretić, D. S., Medaković, V.,& Veljković, D. Ž.. (2022). Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455. in Crystals
MDPI., 12(10), 1455.
https://hdl.handle.net/21.15107/rcub_cherry_5712

Kretić DS, Medaković V, Veljković DŽ. Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455. in Crystals. 2022;12(10):1455.
https://hdl.handle.net/21.15107/rcub_cherry_5712 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Dušan Ž., "Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455" in Crystals, 12, no. 10 (2022):1455,
https://hdl.handle.net/21.15107/rcub_cherry_5712 .

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Djukic, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6361
AB  - The phosphine–borane pairs, especially frustrated ones, have found great use in different domains: from synthesis and catalysis to hydrogen storage and materials [1]. Herein we studied the influence of the substituents on the phosphine–borane interactions based on the analysis of all available crystal structures archived in the Cambridge Structural Database (CSD) [2].
The contacts have been classified according to the size and the nature of the substituents on the boron atom, which enabled analysis of the influence of the different types of boron atom substituents on the geometry of phosphine–borane pairs, including classical and frustrated Lewis pairs (FLPs), in the crystal structures. Three sets of structures were considered: the BH3–P(Y1Y2Y3) set containing BH3 as the borane molecule; the B(X1X2X3)–P(Y1Y2Y3) set with all other borane molecules, and the frustrated Lewis (phosphine–borane) pairs set. The results show that the presence of aromatic substituents on the boron atom has a small influence, whereas the presence of a bridge (an atomic chain between phosphorus and boron centres) has a more significant influence on the geometries of phosphine–borane interactions in crystals. The obtained data also enabled a comparison of the geometrical parameters of the classical and frustrated Lewis pairs.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia
T1  - The influence of the substituents on the interactions in phosphine–borane pairs
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6361
ER  - 

@conference{
author = "Milovanović, Milan R. and Andrić, Jelena M. and Medaković, Vesna and Djukic, Jean-Pierre and Zarić, Snežana D.",
year = "2019",
abstract = "The phosphine–borane pairs, especially frustrated ones, have found great use in different domains: from synthesis and catalysis to hydrogen storage and materials [1]. Herein we studied the influence of the substituents on the phosphine–borane interactions based on the analysis of all available crystal structures archived in the Cambridge Structural Database (CSD) [2].
The contacts have been classified according to the size and the nature of the substituents on the boron atom, which enabled analysis of the influence of the different types of boron atom substituents on the geometry of phosphine–borane pairs, including classical and frustrated Lewis pairs (FLPs), in the crystal structures. Three sets of structures were considered: the BH3–P(Y1Y2Y3) set containing BH3 as the borane molecule; the B(X1X2X3)–P(Y1Y2Y3) set with all other borane molecules, and the frustrated Lewis (phosphine–borane) pairs set. The results show that the presence of aromatic substituents on the boron atom has a small influence, whereas the presence of a bridge (an atomic chain between phosphorus and boron centres) has a more significant influence on the geometries of phosphine–borane interactions in crystals. The obtained data also enabled a comparison of the geometrical parameters of the classical and frustrated Lewis pairs.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia",
title = "The influence of the substituents on the interactions in phosphine–borane pairs",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6361"
}

Milovanović, M. R., Andrić, J. M., Medaković, V., Djukic, J.,& Zarić, S. D.. (2019). The influence of the substituents on the interactions in phosphine–borane pairs. in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia
Belgrade : Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6361

Milovanović MR, Andrić JM, Medaković V, Djukic J, Zarić SD. The influence of the substituents on the interactions in phosphine–borane pairs. in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_6361 .

Milovanović, Milan R., Andrić, Jelena M., Medaković, Vesna, Djukic, Jean-Pierre, Zarić, Snežana D., "The influence of the substituents on the interactions in phosphine–borane pairs" in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia (2019),
https://hdl.handle.net/21.15107/rcub_cherry_6361 .

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

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

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

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

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

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2157
AB  - The interactions between phosphines and boranes in crystal structures have been investigated by analyzing data from the Cambridge Structural Database (CSD). The interactions between phosphines and boranes were classified into three types; two types depend on groups on the boron atom, whereas the third one involves frustrated Lewis pairs (FLPs). The data enabled geometric parameters in structures to be compared with phosphine-borane FLPs with classical Lewis pairs. Most of the crystal structures (78.1%) contain BH3 as the borane group. In these systems, the boron-phosphorus distance is shorter than systems where the boron atom is surrounded by groups other than hydrogen atoms. The analysis of the CSD data has shown that FLPs have a tendency for the longest boron-phosphorus distance among all phosphine-borane pairs, as well as different other geometrical parameters. The results show that most of the frustrated phosphine-borane pairs found in crystal structures are bridged ones. The minority of non-bridged FLP structures contain, beside phosphorus and boron atoms, other heteroatoms (O, N, S for instance).
PB  - Int Union Crystallography, Chester
T2  - ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
T1  - Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database
VL  - 74
SP  - 255
EP  - 263
DO  - 10.1107/S2052520618003736
ER  - 

@article{
author = "Milovanović, Milan R. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
abstract = "The interactions between phosphines and boranes in crystal structures have been investigated by analyzing data from the Cambridge Structural Database (CSD). The interactions between phosphines and boranes were classified into three types; two types depend on groups on the boron atom, whereas the third one involves frustrated Lewis pairs (FLPs). The data enabled geometric parameters in structures to be compared with phosphine-borane FLPs with classical Lewis pairs. Most of the crystal structures (78.1%) contain BH3 as the borane group. In these systems, the boron-phosphorus distance is shorter than systems where the boron atom is surrounded by groups other than hydrogen atoms. The analysis of the CSD data has shown that FLPs have a tendency for the longest boron-phosphorus distance among all phosphine-borane pairs, as well as different other geometrical parameters. The results show that most of the frustrated phosphine-borane pairs found in crystal structures are bridged ones. The minority of non-bridged FLP structures contain, beside phosphorus and boron atoms, other heteroatoms (O, N, S for instance).",
publisher = "Int Union Crystallography, Chester",
journal = "ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS",
title = "Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database",
volume = "74",
pages = "255-263",
doi = "10.1107/S2052520618003736"
}

Milovanović, M. R., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Int Union Crystallography, Chester., 74, 255-263.
https://doi.org/10.1107/S2052520618003736

Milovanović MR, Andrić JM, Medaković V, Đukić J, Zarić SD. Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database. in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 2018;74:255-263.
doi:10.1107/S2052520618003736 .

Milovanović, Milan R., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Investigation of interactions in Lewis pairs between phosphines and boranes by analyzing crystal structures from the Cambridge Structural Database" in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 74 (2018):255-263,
https://doi.org/10.1107/S2052520618003736 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2230
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)
VL  - 376
SP  - 590
EP  - 590
DO  - 10.1016/j.ccr.2018.06.009
ER  - 

@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)",
volume = "376",
pages = "590-590",
doi = "10.1016/j.ccr.2018.06.009"
}

Malenov, D. P., Janjić, G. V., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2018). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 376, 590-590.
https://doi.org/10.1016/j.ccr.2018.06.009

Malenov DP, Janjić GV, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews. 2018;376:590-590.
doi:10.1016/j.ccr.2018.06.009 .

Malenov, Dušan P., Janjić, Goran V., Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)" in Coordination Chemistry Reviews, 376 (2018):590-590,
https://doi.org/10.1016/j.ccr.2018.06.009 . .

TY  - DATA
AU  - Milovanović, Milan R.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2936
PB  - Int Union Crystallography, Chester
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736
DO  - 10.1107/S2052520618003736
ER  - 

@misc{
author = "Milovanović, Milan R. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
publisher = "Int Union Crystallography, Chester",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736",
doi = "10.1107/S2052520618003736"
}

Milovanović, M. R., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Int Union Crystallography, Chester..
https://doi.org/10.1107/S2052520618003736

Milovanović MR, Andrić JM, Medaković V, Đukić J, Zarić SD. Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2018;.
doi:10.1107/S2052520618003736 .

Milovanović, Milan R., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Supplementary data for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials (2018),
https://doi.org/10.1107/S2052520618003736 . .

TY  - DATA
AU  - Milovanović, Milan R.
AU  - Andrić, Jelena M.
AU  - Medaković, Vesna
AU  - Đukić, Jean-Pierre
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3232
PB  - Int Union Crystallography, Chester
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3232
ER  - 

@misc{
author = "Milovanović, Milan R. and Andrić, Jelena M. and Medaković, Vesna and Đukić, Jean-Pierre and Zarić, Snežana D.",
year = "2018",
publisher = "Int Union Crystallography, Chester",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3232"
}

Milovanović, M. R., Andrić, J. M., Medaković, V., Đukić, J.,& Zarić, S. D.. (2018). Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Int Union Crystallography, Chester..
https://hdl.handle.net/21.15107/rcub_cherry_3232

Milovanović MR, Andrić JM, Medaković V, Đukić J, Zarić SD. Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3232 .

Milovanović, Milan R., Andrić, Jelena M., Medaković, Vesna, Đukić, Jean-Pierre, Zarić, Snežana D., "Supplementary material for the article: Milovanović, M. M.; Andrić, J. M.; Medaković, V. B.; Djukic, J.-P.; Zarić, S. D. Investigation of Interactions in Lewis Pairs between Phosphines and Boranes by Analyzing Crystal Structures from the Cambridge Structural Database. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2018, 74 (3), 255–263. https://doi.org/10.1107/S2052520618003736" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3232 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2470
AB  - Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering. (C) 2017 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes
VL  - 345
SP  - 318
EP  - 341
DO  - 10.1016/j.ccr.2016.12.020
ER  - 

@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering. (C) 2017 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes",
volume = "345",
pages = "318-341",
doi = "10.1016/j.ccr.2016.12.020"
}

Malenov, D. P., Janjić, G. V., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2017). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 345, 318-341.
https://doi.org/10.1016/j.ccr.2016.12.020

Malenov DP, Janjić GV, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews. 2017;345:318-341.
doi:10.1016/j.ccr.2016.12.020 .

Malenov, Dušan P., Janjić, Goran V., Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes" in Coordination Chemistry Reviews, 345 (2017):318-341,
https://doi.org/10.1016/j.ccr.2016.12.020 . .

TY  - JOUR
AU  - Dragelj, Jovan Lj.
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Meyer, Tim
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Knapp, Ernst-Walter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1910
AB  - C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and tryptophan and the acceptors; alcohol, backbone amide, and side-chain amide groups. The analysis of the C-H-O angle indicates that protein C-H donors do not show a preference for linear contacts. Although there is no tendency for linear C-H/O interactions, there are only around 3% of bifurcated C-H/O interactions. Furthermore, the analyses of the C-H/O interactions indicate an influence of simultaneous classical hydrogen bonds, especially for the tyrosine systems. The calculated electrostatic potential maps for model systems can explain the results of the crystallographic analysis. These results can be important for recognizing the C-H/O interaction of aromatic rings in the crystal structures of proteic systems.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study
VL  - 16
IS  - 4
SP  - 1948
EP  - 1957
DO  - 10.1021/acs.cgd.5b01543
ER  - 

@article{
author = "Dragelj, Jovan Lj. and Stanković, Ivana M. and Božinovski, Dragana M. and Meyer, Tim and Veljković, Dušan Ž. and Medaković, Vesna and Knapp, Ernst-Walter and Zarić, Snežana D.",
year = "2016",
abstract = "C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and tryptophan and the acceptors; alcohol, backbone amide, and side-chain amide groups. The analysis of the C-H-O angle indicates that protein C-H donors do not show a preference for linear contacts. Although there is no tendency for linear C-H/O interactions, there are only around 3% of bifurcated C-H/O interactions. Furthermore, the analyses of the C-H/O interactions indicate an influence of simultaneous classical hydrogen bonds, especially for the tyrosine systems. The calculated electrostatic potential maps for model systems can explain the results of the crystallographic analysis. These results can be important for recognizing the C-H/O interaction of aromatic rings in the crystal structures of proteic systems.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study",
volume = "16",
number = "4",
pages = "1948-1957",
doi = "10.1021/acs.cgd.5b01543"
}

Dragelj, J. Lj., Stanković, I. M., Božinovski, D. M., Meyer, T., Veljković, D. Ž., Medaković, V., Knapp, E.,& Zarić, S. D.. (2016). C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. in Crystal Growth and Design
Amer Chemical Soc, Washington., 16(4), 1948-1957.
https://doi.org/10.1021/acs.cgd.5b01543

Dragelj JL, Stanković IM, Božinovski DM, Meyer T, Veljković DŽ, Medaković V, Knapp E, Zarić SD. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. in Crystal Growth and Design. 2016;16(4):1948-1957.
doi:10.1021/acs.cgd.5b01543 .

Dragelj, Jovan Lj., Stanković, Ivana M., Božinovski, Dragana M., Meyer, Tim, Veljković, Dušan Ž., Medaković, Vesna, Knapp, Ernst-Walter, Zarić, Snežana D., "C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study" in Crystal Growth and Design, 16, no. 4 (2016):1948-1957,
https://doi.org/10.1021/acs.cgd.5b01543 . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2328
AB  - Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
VL  - 18
IS  - 37
SP  - 25791
EP  - 25795
DO  - 10.1039/c6cp03734h
ER  - 

@article{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
abstract = "Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer",
volume = "18",
number = "37",
pages = "25791-25795",
doi = "10.1039/c6cp03734h"
}

Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(37), 25791-25795.
https://doi.org/10.1039/c6cp03734h

Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics. 2016;18(37):25791-25795.
doi:10.1039/c6cp03734h .

Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer" in Physical Chemistry Chemical Physics, 18, no. 37 (2016):25791-25795,
https://doi.org/10.1039/c6cp03734h . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3324
AB  - Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
VL  - 18
IS  - 37
SP  - 25791
EP  - 25795
DO  - 10.1039/c6cp03734h
ER  - 

@article{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
abstract = "Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer",
volume = "18",
number = "37",
pages = "25791-25795",
doi = "10.1039/c6cp03734h"
}

Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(37), 25791-25795.
https://doi.org/10.1039/c6cp03734h

Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics. 2016;18(37):25791-25795.
doi:10.1039/c6cp03734h .

Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer" in Physical Chemistry Chemical Physics, 18, no. 37 (2016):25791-25795,
https://doi.org/10.1039/c6cp03734h . .

TY  - DATA
AU  - Ninković, Dragan
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Brothers, E. N.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3326
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3326
ER  - 

@misc{
author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.",
year = "2016",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3326"
}

Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3326

Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h. in Physical Chemistry Chemical Physics. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3326 .

Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Supplementary data for the article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h" in Physical Chemistry Chemical Physics (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3326 .

TY  - DATA
AU  - Dragelj, Jovan Lj.
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Meyer, Tim
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Knapp, Ernst-Walter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3393
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3393
ER  - 

@misc{
author = "Dragelj, Jovan Lj. and Stanković, Ivana M. and Božinovski, Dragana M. and Meyer, Tim and Veljković, Dušan Ž. and Medaković, Vesna and Knapp, Ernst-Walter and Zarić, Snežana D.",
year = "2016",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3393"
}

Dragelj, J. Lj., Stanković, I. M., Božinovski, D. M., Meyer, T., Veljković, D. Ž., Medaković, V., Knapp, E.,& Zarić, S. D.. (2016). Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543. in Crystal Growth and Design
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3393

Dragelj JL, Stanković IM, Božinovski DM, Meyer T, Veljković DŽ, Medaković V, Knapp E, Zarić SD. Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543. in Crystal Growth and Design. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3393 .

Dragelj, Jovan Lj., Stanković, Ivana M., Božinovski, Dragana M., Meyer, Tim, Veljković, Dušan Ž., Medaković, Vesna, Knapp, Ernst-Walter, Zarić, Snežana D., "Supplementary data for the article: Dragelj, J. Lj.; Stanković, I. M.; Božinovski, D. M.; Meyer, T.; Veljković, D. Z.; Medaković, V. B.; Knapp, E.-W.; Zarić, S. D. C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study. Crystal Growth and Design 2016, 16 (4), 1948–1957. https://doi.org/10.1021/acs.cgd.5b01543" in Crystal Growth and Design (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3393 .

TY  - JOUR
AU  - Mitoraj, Mariusz P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Michalak, Artur
AU  - Zarić, Snežana D.
AU  - Milčić, Miloš K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1892
AB  - The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Nature of the Water/Aromatic Parallel Alignment Interactions
VL  - 36
IS  - 3
SP  - 171
EP  - 180
DO  - 10.1002/jcc.23783
ER  - 

@article{
author = "Mitoraj, Mariusz P. and Janjić, Goran V. and Medaković, Vesna and Veljković, Dušan Ž. and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš K.",
year = "2015",
abstract = "The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to E-CCSD(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CHO water/benzene interactions, but weaker than OH interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type sigma*(OH) between the monomers also exists.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Nature of the Water/Aromatic Parallel Alignment Interactions",
volume = "36",
number = "3",
pages = "171-180",
doi = "10.1002/jcc.23783"
}

Mitoraj, M. P., Janjić, G. V., Medaković, V., Veljković, D. Ž., Michalak, A., Zarić, S. D.,& Milčić, M. K.. (2015). Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry
Wiley, Hoboken., 36(3), 171-180.
https://doi.org/10.1002/jcc.23783

Mitoraj MP, Janjić GV, Medaković V, Veljković DŽ, Michalak A, Zarić SD, Milčić MK. Nature of the Water/Aromatic Parallel Alignment Interactions. in Journal of Computational Chemistry. 2015;36(3):171-180.
doi:10.1002/jcc.23783 .

Mitoraj, Mariusz P., Janjić, Goran V., Medaković, Vesna, Veljković, Dušan Ž., Michalak, Artur, Zarić, Snežana D., Milčić, Miloš K., "Nature of the Water/Aromatic Parallel Alignment Interactions" in Journal of Computational Chemistry, 36, no. 3 (2015):171-180,
https://doi.org/10.1002/jcc.23783 . .

TY  - DATA
AU  - Mitoraj, Mariusz P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Michalak, Artur
AU  - Zarić, Snežana D.
AU  - Milčić, Miloš K.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3387
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3387
ER  - 

@misc{
author = "Mitoraj, Mariusz P. and Janjić, Goran V. and Medaković, Vesna and Veljković, Dušan Ž. and Michalak, Artur and Zarić, Snežana D. and Milčić, Miloš K.",
year = "2015",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3387"
}

Mitoraj, M. P., Janjić, G. V., Medaković, V., Veljković, D. Ž., Michalak, A., Zarić, S. D.,& Milčić, M. K.. (2015). Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783. in Journal of Computational Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3387

Mitoraj MP, Janjić GV, Medaković V, Veljković DŽ, Michalak A, Zarić SD, Milčić MK. Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783. in Journal of Computational Chemistry. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3387 .

Mitoraj, Mariusz P., Janjić, Goran V., Medaković, Vesna, Veljković, Dušan Ž., Michalak, Artur, Zarić, Snežana D., Milčić, Miloš K., "Supplementary data for article: Mitoraj, M. P.; Janjić, G. V.; Medaković, V. B.; Veljković, D. Ž.; Michalak, A.; Zarić, S. D.; Milčić, M. K. Nature of the Water/Aromatic Parallel Alignment Interactions. Journal of Computational Chemistry 2015, 36 (3), 171–180. https://doi.org/10.1002/jcc.23783" in Journal of Computational Chemistry (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3387 .

TY  - JOUR
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1827
AB  - The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orientation in water/benzene interactions.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water
VL  - 15
IS  - 11
SP  - 2386
EP  - 2396
DO  - 10.1002/cphc.201402004
ER  - 

@article{
author = "Vojislavljević-Vasilev, Dubravka and Janjić, Goran V. and Medaković, Vesna and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2014",
abstract = "The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orientation in water/benzene interactions.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water",
volume = "15",
number = "11",
pages = "2386-2396",
doi = "10.1002/cphc.201402004"
}

Vojislavljević-Vasilev, D., Janjić, G. V., Medaković, V., Blagojević, J. P.,& Zarić, S. D.. (2014). Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 15(11), 2386-2396.
https://doi.org/10.1002/cphc.201402004

Vojislavljević-Vasilev D, Janjić GV, Medaković V, Blagojević JP, Zarić SD. Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem. 2014;15(11):2386-2396.
doi:10.1002/cphc.201402004 .

Vojislavljević-Vasilev, Dubravka, Janjić, Goran V., Medaković, Vesna, Blagojević, Jelena P., Zarić, Snežana D., "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water" in Chemphyschem, 15, no. 11 (2014):2386-2396,
https://doi.org/10.1002/cphc.201402004 . .

TY  - JOUR
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Andrić, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1868
AB  - The C-H/O interactions of nucleic bases with a water molecule were studied by analyzing data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the C-H/O interactions in the crystal structures from the CSD indicates that nucleic base-water C-H/O interactions do not show preference for linear contacts. The results of the ab initio calculations are in accord with the CSD data and show that the bifurcated C-H/N-H interactions are stronger than linear interactions for all nucleic bases. The bifurcated C-H/N-H interactions are also stronger than the bifurcated C-H/C-H interactions. The strongest interaction is the bifurcated C6-H/N1-H interaction of uracil with an energy of -5.46 kcal mol(-1) calculated at the MP2/cc-pVTZ level. All linear C-H/O interactions, except one with adenine, are stronger than -2.0 kcal mol(-1). The strongest linear interaction is with uracil, -3.59 kcal mol(-1). The calculated electrostatic potential maps for nucleic base molecules can explain the results we obtained for interaction energies. The results show that C-H/O interactions of nucleic bases with a water molecule are substantially stronger than C-H/O interactions of benzene (-1.28 kcal mol(-1)) and pyridine (-1.97 kcal mol(-1)). The investigation of C-H/O interactions of nucleic bases with water could shed light on the intermolecular interactions of DNA or RNA bases with other molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study
VL  - 16
IS  - 43
SP  - 10089
EP  - 10096
DO  - 10.1039/c4ce00595c
ER  - 

@article{
author = "Veljković, Dušan Ž. and Medaković, Vesna and Andrić, Jelena M. and Zarić, Snežana D.",
year = "2014",
abstract = "The C-H/O interactions of nucleic bases with a water molecule were studied by analyzing data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the C-H/O interactions in the crystal structures from the CSD indicates that nucleic base-water C-H/O interactions do not show preference for linear contacts. The results of the ab initio calculations are in accord with the CSD data and show that the bifurcated C-H/N-H interactions are stronger than linear interactions for all nucleic bases. The bifurcated C-H/N-H interactions are also stronger than the bifurcated C-H/C-H interactions. The strongest interaction is the bifurcated C6-H/N1-H interaction of uracil with an energy of -5.46 kcal mol(-1) calculated at the MP2/cc-pVTZ level. All linear C-H/O interactions, except one with adenine, are stronger than -2.0 kcal mol(-1). The strongest linear interaction is with uracil, -3.59 kcal mol(-1). The calculated electrostatic potential maps for nucleic base molecules can explain the results we obtained for interaction energies. The results show that C-H/O interactions of nucleic bases with a water molecule are substantially stronger than C-H/O interactions of benzene (-1.28 kcal mol(-1)) and pyridine (-1.97 kcal mol(-1)). The investigation of C-H/O interactions of nucleic bases with water could shed light on the intermolecular interactions of DNA or RNA bases with other molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study",
volume = "16",
number = "43",
pages = "10089-10096",
doi = "10.1039/c4ce00595c"
}

Veljković, D. Ž., Medaković, V., Andrić, J. M.,& Zarić, S. D.. (2014). C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study. in CrystEngComm
Royal Soc Chemistry, Cambridge., 16(43), 10089-10096.
https://doi.org/10.1039/c4ce00595c

Veljković DŽ, Medaković V, Andrić JM, Zarić SD. C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study. in CrystEngComm. 2014;16(43):10089-10096.
doi:10.1039/c4ce00595c .

Veljković, Dušan Ž., Medaković, Vesna, Andrić, Jelena M., Zarić, Snežana D., "C-H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study" in CrystEngComm, 16, no. 43 (2014):10089-10096,
https://doi.org/10.1039/c4ce00595c . .

TY  - DATA
AU  - Veljković, Dušan Ž.
AU  - Medaković, Vesna
AU  - Andrić, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3684
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3684
ER  - 

@misc{
author = "Veljković, Dušan Ž. and Medaković, Vesna and Andrić, Jelena M. and Zarić, Snežana D.",
year = "2014",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3684"
}

Veljković, D. Ž., Medaković, V., Andrić, J. M.,& Zarić, S. D.. (2014). Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3684

Veljković DŽ, Medaković V, Andrić JM, Zarić SD. Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c. in CrystEngComm. 2014;.
https://hdl.handle.net/21.15107/rcub_cherry_3684 .

Veljković, Dušan Ž., Medaković, Vesna, Andrić, Jelena M., Zarić, Snežana D., "Supplementary data for the article: Veljković, D. Ž.; Medaković, V. B.; Andrić, J. M.; Zarić, S. D. C-H/O Interactions of Nucleic Bases with a Water Molecule: A Crystallographic and Quantum Chemical Study. CrystEngComm 2014, 16 (43), 10089–10096. https://doi.org/10.1039/c4ce00595c" in CrystEngComm (2014),
https://hdl.handle.net/21.15107/rcub_cherry_3684 .