TY  - JOUR
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6251
AB  - The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes
VL  - 823
SP  - 140509
DO  - 10.1016/j.cplett.2023.140509
ER  - 

@article{
author = "Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes",
volume = "823",
pages = "140509",
doi = "10.1016/j.cplett.2023.140509"
}

Živković, J. M.,& Zarić, S. D.. (2023). Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters
Elsevier., 823, 140509.
https://doi.org/10.1016/j.cplett.2023.140509

Živković JM, Zarić SD. Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters. 2023;823:140509.
doi:10.1016/j.cplett.2023.140509 .

Živković, Jelena M., Zarić, Snežana D., "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes" in Chemical Physics Letters, 823 (2023):140509,
https://doi.org/10.1016/j.cplett.2023.140509 . .

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

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

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

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

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

TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5894
AB  - The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination
VL  - 242
SP  - 112151
DO  - 10.1016/j.jinorgbio.2023.112151
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination",
volume = "242",
pages = "112151",
doi = "10.1016/j.jinorgbio.2023.112151"
}

Zrilić, S. S., Živković, J. M.,& Zarić, S. D.. (2023). Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry
Elsevier., 242, 112151.
https://doi.org/10.1016/j.jinorgbio.2023.112151

Zrilić SS, Živković JM, Zarić SD. Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry. 2023;242:112151.
doi:10.1016/j.jinorgbio.2023.112151 .

Zrilić, Sonja S., Živković, Jelena M., Zarić, Snežana D., "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination" in Journal of Inorganic Biochemistry, 242 (2023):112151,
https://doi.org/10.1016/j.jinorgbio.2023.112151 . .

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - 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  - JOUR
AU  - Kasalović, Marijana P.
AU  - Petrović, Angelina
AU  - Živković, Jelena M.
AU  - Kuckling, Linus
AU  - Jevtić, Verica V.
AU  - Bogojeski, Jovana
AU  - Leka, Zorica B.
AU  - Trifunović, Srećko R.
AU  - Pantelić, Nebojša Đ.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4436
AB  - Dithiocarbamates, with their high lipophilic character and good chelating properties, could provide stabile transition metal complexes and enable these metal-based drugs to reach their biological targets. Palladium(II) and gold(III) complexes, due to its structural similarity with platinum(II)compounds, could be competitive candidates for implementing and developing new pharmacological agents. Herein, novel gold(III) complex with triammonium N-carboxyiminodiacetate as ligand has been synthesized and characterized by elemental analysis, molar conductivity measurements, FT-IR and 1H and 13C NMR spectroscopy. The proposed structure was examined and compared with analogue palladium(II) and zinc(II) complexes by density functional theory (B3LYP/def2tzvp). Additionally, DNA-binding studies by UV/Vis-spectrometer as well as ethidium-bromide (EB) and bovine serum albumin (BSA) quenching studies by spectrofluorometer were performed for gold(III), palladium(II) and zinc(II) dithiocarbamate complexes. The investigated complexes showed a good affinity to calf thymus DNA (CT-DNA) and BSA, with a higher affinity to BSA. Palladium(II) complex exhibited 5-fold a stronger affinity to DNA binding in comparison to zinc(II), but no significantly higher than gold(III) complex. Furthermore, palladium(II) and gold(III) complexes demonstrated a similar affinity toward BSA and these interactions are stronger than showed by zinc(II) complex.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Evaluation of DNA/BSA interactions and DFT calculations of gold(III), zinc(II) and palladium(II) complexes with triammonium N-dithiocarboxyiminodiacetate
VL  - 1229
SP  - 129622
DO  - 10.1016/j.molstruc.2020.129622
ER  - 

@article{
author = "Kasalović, Marijana P. and Petrović, Angelina and Živković, Jelena M. and Kuckling, Linus and Jevtić, Verica V. and Bogojeski, Jovana and Leka, Zorica B. and Trifunović, Srećko R. and Pantelić, Nebojša Đ.",
year = "2021",
abstract = "Dithiocarbamates, with their high lipophilic character and good chelating properties, could provide stabile transition metal complexes and enable these metal-based drugs to reach their biological targets. Palladium(II) and gold(III) complexes, due to its structural similarity with platinum(II)compounds, could be competitive candidates for implementing and developing new pharmacological agents. Herein, novel gold(III) complex with triammonium N-carboxyiminodiacetate as ligand has been synthesized and characterized by elemental analysis, molar conductivity measurements, FT-IR and 1H and 13C NMR spectroscopy. The proposed structure was examined and compared with analogue palladium(II) and zinc(II) complexes by density functional theory (B3LYP/def2tzvp). Additionally, DNA-binding studies by UV/Vis-spectrometer as well as ethidium-bromide (EB) and bovine serum albumin (BSA) quenching studies by spectrofluorometer were performed for gold(III), palladium(II) and zinc(II) dithiocarbamate complexes. The investigated complexes showed a good affinity to calf thymus DNA (CT-DNA) and BSA, with a higher affinity to BSA. Palladium(II) complex exhibited 5-fold a stronger affinity to DNA binding in comparison to zinc(II), but no significantly higher than gold(III) complex. Furthermore, palladium(II) and gold(III) complexes demonstrated a similar affinity toward BSA and these interactions are stronger than showed by zinc(II) complex.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Evaluation of DNA/BSA interactions and DFT calculations of gold(III), zinc(II) and palladium(II) complexes with triammonium N-dithiocarboxyiminodiacetate",
volume = "1229",
pages = "129622",
doi = "10.1016/j.molstruc.2020.129622"
}

Kasalović, M. P., Petrović, A., Živković, J. M., Kuckling, L., Jevtić, V. V., Bogojeski, J., Leka, Z. B., Trifunović, S. R.,& Pantelić, N. Đ.. (2021). Evaluation of DNA/BSA interactions and DFT calculations of gold(III), zinc(II) and palladium(II) complexes with triammonium N-dithiocarboxyiminodiacetate. in Journal of Molecular Structure
Elsevier., 1229, 129622.
https://doi.org/10.1016/j.molstruc.2020.129622

Kasalović MP, Petrović A, Živković JM, Kuckling L, Jevtić VV, Bogojeski J, Leka ZB, Trifunović SR, Pantelić NĐ. Evaluation of DNA/BSA interactions and DFT calculations of gold(III), zinc(II) and palladium(II) complexes with triammonium N-dithiocarboxyiminodiacetate. in Journal of Molecular Structure. 2021;1229:129622.
doi:10.1016/j.molstruc.2020.129622 .

Kasalović, Marijana P., Petrović, Angelina, Živković, Jelena M., Kuckling, Linus, Jevtić, Verica V., Bogojeski, Jovana, Leka, Zorica B., Trifunović, Srećko R., Pantelić, Nebojša Đ., "Evaluation of DNA/BSA interactions and DFT calculations of gold(III), zinc(II) and palladium(II) complexes with triammonium N-dithiocarboxyiminodiacetate" in Journal of Molecular Structure, 1229 (2021):129622,
https://doi.org/10.1016/j.molstruc.2020.129622 . .

TY  - DATA
AU  - Kasalović, Marijana P.
AU  - Petrović, Angelina
AU  - Živković, Jelena M.
AU  - Kuckling, Linus
AU  - Jevtić, Verica V.
AU  - Bogojeski, Jovana
AU  - Leka, Zorica B.
AU  - Trifunović, Srećko R.
AU  - Pantelić, Nebojša Đ.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4438
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Supplementary data for the article: Kasalović, M. P.; Petrović, A.; Živković, J. M.; Kuckling, L.; Jevtić, V. V.; Bogojeski, J.; Leka, Z. B.; Trifunović, S. R.; Pantelić, N. Đ. Evaluation of DNA/BSA Interactions and DFT Calculations of Gold(III), Zinc(II) and Palladium(II) Complexes with Triammonium N-Dithiocarboxyiminodiacetate. Journal of Molecular Structure 2021, 1229, 129622. https://doi.org/10.1016/j.molstruc.2020.129622.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4438
ER  - 

@misc{
author = "Kasalović, Marijana P. and Petrović, Angelina and Živković, Jelena M. and Kuckling, Linus and Jevtić, Verica V. and Bogojeski, Jovana and Leka, Zorica B. and Trifunović, Srećko R. and Pantelić, Nebojša Đ.",
year = "2021",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Supplementary data for the article: Kasalović, M. P.; Petrović, A.; Živković, J. M.; Kuckling, L.; Jevtić, V. V.; Bogojeski, J.; Leka, Z. B.; Trifunović, S. R.; Pantelić, N. Đ. Evaluation of DNA/BSA Interactions and DFT Calculations of Gold(III), Zinc(II) and Palladium(II) Complexes with Triammonium N-Dithiocarboxyiminodiacetate. Journal of Molecular Structure 2021, 1229, 129622. https://doi.org/10.1016/j.molstruc.2020.129622.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4438"
}

Kasalović, M. P., Petrović, A., Živković, J. M., Kuckling, L., Jevtić, V. V., Bogojeski, J., Leka, Z. B., Trifunović, S. R.,& Pantelić, N. Đ.. (2021). Supplementary data for the article: Kasalović, M. P.; Petrović, A.; Živković, J. M.; Kuckling, L.; Jevtić, V. V.; Bogojeski, J.; Leka, Z. B.; Trifunović, S. R.; Pantelić, N. Đ. Evaluation of DNA/BSA Interactions and DFT Calculations of Gold(III), Zinc(II) and Palladium(II) Complexes with Triammonium N-Dithiocarboxyiminodiacetate. Journal of Molecular Structure 2021, 1229, 129622. https://doi.org/10.1016/j.molstruc.2020.129622.. in Journal of Molecular Structure
Elsevier..
https://hdl.handle.net/21.15107/rcub_cherry_4438

Kasalović MP, Petrović A, Živković JM, Kuckling L, Jevtić VV, Bogojeski J, Leka ZB, Trifunović SR, Pantelić NĐ. Supplementary data for the article: Kasalović, M. P.; Petrović, A.; Živković, J. M.; Kuckling, L.; Jevtić, V. V.; Bogojeski, J.; Leka, Z. B.; Trifunović, S. R.; Pantelić, N. Đ. Evaluation of DNA/BSA Interactions and DFT Calculations of Gold(III), Zinc(II) and Palladium(II) Complexes with Triammonium N-Dithiocarboxyiminodiacetate. Journal of Molecular Structure 2021, 1229, 129622. https://doi.org/10.1016/j.molstruc.2020.129622.. in Journal of Molecular Structure. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4438 .

Kasalović, Marijana P., Petrović, Angelina, Živković, Jelena M., Kuckling, Linus, Jevtić, Verica V., Bogojeski, Jovana, Leka, Zorica B., Trifunović, Srećko R., Pantelić, Nebojša Đ., "Supplementary data for the article: Kasalović, M. P.; Petrović, A.; Živković, J. M.; Kuckling, L.; Jevtić, V. V.; Bogojeski, J.; Leka, Z. B.; Trifunović, S. R.; Pantelić, N. Đ. Evaluation of DNA/BSA Interactions and DFT Calculations of Gold(III), Zinc(II) and Palladium(II) Complexes with Triammonium N-Dithiocarboxyiminodiacetate. Journal of Molecular Structure 2021, 1229, 129622. https://doi.org/10.1016/j.molstruc.2020.129622." in Journal of Molecular Structure (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4438 .

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - JOUR
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3675
AB  - The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.
PB  - International Union of Crystallography
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds
VL  - 75
SP  - 301
EP  - 309
DO  - 10.1107/S2052520619001999
ER  - 

@article{
author = "Andrić, Jelena M. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2019",
abstract = "The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds",
volume = "75",
pages = "301-309",
doi = "10.1107/S2052520619001999"
}

Andrić, J. M., Stanković, I. M.,& Zarić, S. D.. (2019). Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
International Union of Crystallography., 75, 301-309.
https://doi.org/10.1107/S2052520619001999

Andrić JM, Stanković IM, Zarić SD. Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;75:301-309.
doi:10.1107/S2052520619001999 .

Andrić, Jelena M., Stanković, Ivana M., Zarić, Snežana D., "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75 (2019):301-309,
https://doi.org/10.1107/S2052520619001999 . .

TY  - DATA
AU  - Andrić, Jelena M.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3676
PB  - International Union of Crystallography
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Supplementary material for the article: Andrić, J. M.; Stanković, I. M.; Zarić, S. D. Binding of Metal Ions and Water Molecules to Nucleic Acid Bases: The Influence of Water Molecule Coordination to a Metal Ion on Water–Nucleic Acid Base Hydrogen Bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2019, 75, 301–309. https://doi.org/10.1107/S2052520619001999
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3676
ER  - 

@misc{
author = "Andrić, Jelena M. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2019",
publisher = "International Union of Crystallography",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Supplementary material for the article: Andrić, J. M.; Stanković, I. M.; Zarić, S. D. Binding of Metal Ions and Water Molecules to Nucleic Acid Bases: The Influence of Water Molecule Coordination to a Metal Ion on Water–Nucleic Acid Base Hydrogen Bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2019, 75, 301–309. https://doi.org/10.1107/S2052520619001999",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3676"
}

Andrić, J. M., Stanković, I. M.,& Zarić, S. D.. (2019). Supplementary material for the article: Andrić, J. M.; Stanković, I. M.; Zarić, S. D. Binding of Metal Ions and Water Molecules to Nucleic Acid Bases: The Influence of Water Molecule Coordination to a Metal Ion on Water–Nucleic Acid Base Hydrogen Bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2019, 75, 301–309. https://doi.org/10.1107/S2052520619001999. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
International Union of Crystallography..
https://hdl.handle.net/21.15107/rcub_cherry_3676

Andrić JM, Stanković IM, Zarić SD. Supplementary material for the article: Andrić, J. M.; Stanković, I. M.; Zarić, S. D. Binding of Metal Ions and Water Molecules to Nucleic Acid Bases: The Influence of Water Molecule Coordination to a Metal Ion on Water–Nucleic Acid Base Hydrogen Bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2019, 75, 301–309. https://doi.org/10.1107/S2052520619001999. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3676 .

Andrić, Jelena M., Stanković, Ivana M., Zarić, Snežana D., "Supplementary material for the article: Andrić, J. M.; Stanković, I. M.; Zarić, S. D. Binding of Metal Ions and Water Molecules to Nucleic Acid Bases: The Influence of Water Molecule Coordination to a Metal Ion on Water–Nucleic Acid Base Hydrogen Bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2019, 75, 301–309. https://doi.org/10.1107/S2052520619001999" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3676 .

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  - 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 . .