TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - 251
SP  - 112442
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2024",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "251",
pages = "112442",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2024). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., 251, 112442.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić SS, Živković J, Zarić SD. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2024;251:112442.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, 251 (2024):112442,
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6445
AB  - New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.
PB  - American Chemical Society
T2  - Journal of Physical Chemistry Letters
T1  - New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions
VL  - 15
SP  - 1294
EP  - 1304
DO  - 10.1021/acs.jpclett.3c03399
ER  - 

@article{
author = "Milovanović, Milan R. and Zarić, Snežana D.",
year = "2024",
abstract = "New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.",
publisher = "American Chemical Society",
journal = "Journal of Physical Chemistry Letters",
title = "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions",
volume = "15",
pages = "1294-1304",
doi = "10.1021/acs.jpclett.3c03399"
}

Milovanović, M. R.,& Zarić, S. D.. (2024). New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters
American Chemical Society., 15, 1294-1304.
https://doi.org/10.1021/acs.jpclett.3c03399

Milovanović MR, Zarić SD. New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters. 2024;15:1294-1304.
doi:10.1021/acs.jpclett.3c03399 .

Milovanović, Milan R., Zarić, Snežana D., "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions" in Journal of Physical Chemistry Letters, 15 (2024):1294-1304,
https://doi.org/10.1021/acs.jpclett.3c03399 . .

TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6447
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - 251
SP  - 112442
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2024",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "251",
pages = "112442",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2024). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., 251, 112442.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić SS, Živković J, Zarić SD. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2024;251:112442.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, 251 (2024):112442,
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka Z.
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6457
AB  - Interactions of coordinated ammonia and C6-aromatic rings were studied by analyzing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. Interactions between coordinated ammonia and C6-aromatic rings in the crystal structures from the CSD can have one, two, or three ammine ligands interacting with the aromatic ring, while the most frequent are the interactions with one interacting ammine ligand. The distance between coordinated ammonia and the aromatic ring is significantly influenced by charges of the species; the shortest distances were observed for interactions with oppositely charged species. The interaction energies were calculated in model systems between the benzene molecule and coordinated ammonia in metal ammine complexes. In the calculations, we studied the influence of the number of interacting ammine ligands, the complex charge, the metal atom size and the coordination number on the strength of the interactions. The results show that the interaction strength increases with an increasing number of interacting ammine ligands, with an increasing complex charge and with a decreasing metal atom size and the coordination number in the ammine complex. For example, the interaction between the [Co(NH3)6]3+ complex and benzene is the weakest in the case of one interacting ammine ligand (−30.82 kcal/mol), stronger in the case of two interacting ammine ligands (−33.61 kcal/mol), and the strongest in the case of three interacting ligands (−34.16 kcal/mol). For metal complexes with charges +1, +2, and +3, the calculated interaction energies with one interacting ammine ligand can be as strong as −10.51, −15.75, and −30.82 kcal/mol. Complexes [Ni(NH3)6]2+ and [Cd(NH3)6]2+ differ by the metal atom size. The interaction is stronger in the case of the smaller [Ni(NH3)6]2+ complex (−15.75 kcal/mol) compared to the larger [Cd(NH3)6]2+ complex (−12.94 kcal/mol). In addition, complexes with coordination number four form stronger interactions than complexes with coordination number six. In the cases with two interacting ammine ligands, the interacting energy in the [Pt(NH3)4]2+/benzene system is −22.09 kcal/mol, while in the [Cd(NH3)6]2+/benzene system, it is −14.93 kcal/mol.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere
VL  - 24
IS  - 4
SP  - 1705
EP  - 1714
DO  - 10.1021/acs.cgd.3c01346
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka Z. and Zarić, Snežana D.",
year = "2024",
abstract = "Interactions of coordinated ammonia and C6-aromatic rings were studied by analyzing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. Interactions between coordinated ammonia and C6-aromatic rings in the crystal structures from the CSD can have one, two, or three ammine ligands interacting with the aromatic ring, while the most frequent are the interactions with one interacting ammine ligand. The distance between coordinated ammonia and the aromatic ring is significantly influenced by charges of the species; the shortest distances were observed for interactions with oppositely charged species. The interaction energies were calculated in model systems between the benzene molecule and coordinated ammonia in metal ammine complexes. In the calculations, we studied the influence of the number of interacting ammine ligands, the complex charge, the metal atom size and the coordination number on the strength of the interactions. The results show that the interaction strength increases with an increasing number of interacting ammine ligands, with an increasing complex charge and with a decreasing metal atom size and the coordination number in the ammine complex. For example, the interaction between the [Co(NH3)6]3+ complex and benzene is the weakest in the case of one interacting ammine ligand (−30.82 kcal/mol), stronger in the case of two interacting ammine ligands (−33.61 kcal/mol), and the strongest in the case of three interacting ligands (−34.16 kcal/mol). For metal complexes with charges +1, +2, and +3, the calculated interaction energies with one interacting ammine ligand can be as strong as −10.51, −15.75, and −30.82 kcal/mol. Complexes [Ni(NH3)6]2+ and [Cd(NH3)6]2+ differ by the metal atom size. The interaction is stronger in the case of the smaller [Ni(NH3)6]2+ complex (−15.75 kcal/mol) compared to the larger [Cd(NH3)6]2+ complex (−12.94 kcal/mol). In addition, complexes with coordination number four form stronger interactions than complexes with coordination number six. In the cases with two interacting ammine ligands, the interacting energy in the [Pt(NH3)4]2+/benzene system is −22.09 kcal/mol, while in the [Cd(NH3)6]2+/benzene system, it is −14.93 kcal/mol.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere",
volume = "24",
number = "4",
pages = "1705-1714",
doi = "10.1021/acs.cgd.3c01346"
}

Blagojević Filipović, J. P., Vojislavljević-Vasilev, D. Z.,& Zarić, S. D.. (2024). Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere. in Crystal Growth & Design
American Chemical Society., 24(4), 1705-1714.
https://doi.org/10.1021/acs.cgd.3c01346

Blagojević Filipović JP, Vojislavljević-Vasilev DZ, Zarić SD. Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere. in Crystal Growth & Design. 2024;24(4):1705-1714.
doi:10.1021/acs.cgd.3c01346 .

Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka Z., Zarić, Snežana D., "Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere" in Crystal Growth & Design, 24, no. 4 (2024):1705-1714,
https://doi.org/10.1021/acs.cgd.3c01346 . .

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

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

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

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

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

TY  - JOUR
AU  - 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  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6298
AB  - Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.
PB  - MDPI
T2  - Chemistry
T1  - Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database
VL  - 5
IS  - 4
SP  - 2513
EP  - 2541
DO  - 10.3390/chemistry5040164
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2023",
abstract = "Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.",
publisher = "MDPI",
journal = "Chemistry",
title = "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database",
volume = "5",
number = "4",
pages = "2513-2541",
doi = "10.3390/chemistry5040164"
}

Malenov, D. P.,& Zarić, S. D.. (2023). Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry
MDPI., 5(4), 2513-2541.
https://doi.org/10.3390/chemistry5040164

Malenov DP, Zarić SD. Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry. 2023;5(4):2513-2541.
doi:10.3390/chemistry5040164 .

Malenov, Dušan P., Zarić, Snežana D., "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database" in Chemistry, 5, no. 4 (2023):2513-2541,
https://doi.org/10.3390/chemistry5040164 . .

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  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6335
AB  - The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Influence of phthalimide substitution on the interaction with carbon nanotube
SP  - 662
EP  - 665
DO  - 10.46793/ICCBI23.662Z
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Influence of phthalimide substitution on the interaction with carbon nanotube",
pages = "662-665",
doi = "10.46793/ICCBI23.662Z"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
Institute for Information Technologies, University of Kragujevac, Serbia., 662-665.
https://doi.org/10.46793/ICCBI23.662Z

Zrilić SS, Živković J, Zarić SD. Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;:662-665.
doi:10.46793/ICCBI23.662Z .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Influence of phthalimide substitution on the interaction with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023):662-665,
https://doi.org/10.46793/ICCBI23.662Z . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6336
AB  - Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube
SP  - 666
EP  - 669
DO  - 10.46793/ICCBI23.666Z
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube",
pages = "666-669",
doi = "10.46793/ICCBI23.666Z"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
Institute for Information Technologies, University of Kragujevac, Serbia., 666-669.
https://doi.org/10.46793/ICCBI23.666Z

Zrilić SS, Živković J, Zarić SD. Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:666-669.
doi:10.46793/ICCBI23.666Z .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):666-669,
https://doi.org/10.46793/ICCBI23.666Z . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6334
AB  - Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule
SP  - 108
EP  - 108
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6334
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule",
pages = "108-108",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6334"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334

Zrilić SS, Živković J, Zarić SD. The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):108-108,
https://hdl.handle.net/21.15107/rcub_cherry_6334 .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6343
AB  - Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types
SP  - 645
EP  - 648
DO  - 10.46793/ICCBI23.645BF
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6343
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2023",
abstract = "Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types",
pages = "645-648",
doi = "10.46793/ICCBI23.645BF",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6343"
}

Blagojević Filipović, J. P., Ninković, D. B.,& Zarić, S. D.. (2023). Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 645-648.
https://doi.org/10.46793/ICCBI23.645BF
https://hdl.handle.net/21.15107/rcub_cherry_6343

Blagojević Filipović JP, Ninković DB, Zarić SD. Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:645-648.
doi:10.46793/ICCBI23.645BF
https://hdl.handle.net/21.15107/rcub_cherry_6343 .

Blagojević Filipović, Jelena P., Ninković, Dragan B., Zarić, Snežana D., "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):645-648,
https://doi.org/10.46793/ICCBI23.645BF .,
https://hdl.handle.net/21.15107/rcub_cherry_6343 .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6344
AB  - The interactions of noncoordinated water or ammonia molecules with aromatic rings, as well as coordintaed water or coordinated ammonia molecules with aromatic rings have been investigated by searching the Cambridge Structural Database (CSD) and through quantum-chemical calculations. The data from the CSD show that for noncoordinated systems distances between the interacting fragments are the shortest in case of negative C6-aromatic groups and the longest in case of positive C6-aromatic groups. In case of contacts between coordinated water or ammonia molecules and C6-aromatic group, oppositely charged fragments are mutually closer than the neutral fragments. The DFT calculations for the water/benzene system yield an interaction energy of -2.97 kcal/mol, while for the [Zn(H2O)6]2+/C6H6 system the interaction energy is -14.72 kcal/mol. For the ammonia/benzene system, the DFT calculations yield an interaction energy of -2.28 kcal/mol, while for the [Zn(NH3)6]2+/C6H6 system it is -15.50 kcal/mol. The results show that there is an influence of water or ammonia coordination on OH/π or NH/π interactions; the interactions of coordinated species are significantly stronger. OH/π and NH/π interactions are comparable in both cases. OH/π interactions are slightly stronger than NH/π interactions in case of noncoordinated molecules due to higher partially positive charge on hydrogen atom of the water molecule, but this is not necessarily the case for the coordinated molecules due to additional interactions that can occur between the benzene ring and the other ligands present in the complex.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Influence of Coordination on OH/π and NH/π Interactions
DO  - 10.46793/ICCBI23.649BF
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2023",
abstract = "The interactions of noncoordinated water or ammonia molecules with aromatic rings, as well as coordintaed water or coordinated ammonia molecules with aromatic rings have been investigated by searching the Cambridge Structural Database (CSD) and through quantum-chemical calculations. The data from the CSD show that for noncoordinated systems distances between the interacting fragments are the shortest in case of negative C6-aromatic groups and the longest in case of positive C6-aromatic groups. In case of contacts between coordinated water or ammonia molecules and C6-aromatic group, oppositely charged fragments are mutually closer than the neutral fragments. The DFT calculations for the water/benzene system yield an interaction energy of -2.97 kcal/mol, while for the [Zn(H2O)6]2+/C6H6 system the interaction energy is -14.72 kcal/mol. For the ammonia/benzene system, the DFT calculations yield an interaction energy of -2.28 kcal/mol, while for the [Zn(NH3)6]2+/C6H6 system it is -15.50 kcal/mol. The results show that there is an influence of water or ammonia coordination on OH/π or NH/π interactions; the interactions of coordinated species are significantly stronger. OH/π and NH/π interactions are comparable in both cases. OH/π interactions are slightly stronger than NH/π interactions in case of noncoordinated molecules due to higher partially positive charge on hydrogen atom of the water molecule, but this is not necessarily the case for the coordinated molecules due to additional interactions that can occur between the benzene ring and the other ligands present in the complex.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Influence of Coordination on OH/π and NH/π Interactions",
doi = "10.46793/ICCBI23.649BF"
}

Blagojević Filipović, J. P., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2023). Influence of Coordination on OH/π and NH/π Interactions. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023.
https://doi.org/10.46793/ICCBI23.649BF

Blagojević Filipović JP, Vojislavljević-Vasilev D, Zarić SD. Influence of Coordination on OH/π and NH/π Interactions. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;.
doi:10.46793/ICCBI23.649BF .

Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Influence of Coordination on OH/π and NH/π Interactions" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023),
https://doi.org/10.46793/ICCBI23.649BF . .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6345
AB  - The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study
SP  - 625
EP  - 628
DO  - 10.46793/ICCBI23.625M
ER  - 

@conference{
author = "Malenov, Dušan P. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study",
pages = "625-628",
doi = "10.46793/ICCBI23.625M"
}

Malenov, D. P., Blagojević Filipović, J. P.,& Zarić, S. D.. (2023). Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 625-628.
https://doi.org/10.46793/ICCBI23.625M

Malenov DP, Blagojević Filipović JP, Zarić SD. Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:625-628.
doi:10.46793/ICCBI23.625M .

Malenov, Dušan P., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):625-628,
https://doi.org/10.46793/ICCBI23.625M . .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6404
AB  - Resonance-assisted hydrogen-bridged rings (RAHB) are promising structures in material design due to synergistic effects between hydrogen bonding and resonance. We investigated mutual contacts between RAHB ring structures deposited in the Cambridge Structural Database (CSD), as well as contacts between RAHB rings and C6-aromatic fragments. Stacking interactions in crystal structures are identified by parallel alignment of interacting fragments and a characteristic distance between the planes of the interacting fragments, which is between 3.0 and 4.0 Å. The existence of stacking interactions is then confirmed by quantum chemical calculations of interaction energies at dimer model systems. Namely, more than 90% of mutual RAHB/RAHB contacts found in the CSD are parallel and anti oriented. A smaller part of RAHB/C6-aromatic contacts (around 60%) is in parallel orientation. Both RAHB/RAHB and RAHB/C6-aromatic contacts typically form parallel layers at a specific distance (between 3.0 and 4.0 Å), which distinguishes them from benzene/benzene parallel contacts found in the CSD, where layers are not formed. The most abundant RAHB ring types found in the CSD are used as model systems for quantum chemical calculations of interaction energies. Malonaldehyde (H4C3O2), its mononitrigen analogue (H5C3NO) and dinitrogen analogue (H4C2N2O) are used as model systems for RAHB rings, while benzene molecule is used as a model system for a C6-aromatic fragment. RAHB/RAHB interactions can be quite strong (up to -4.7 kcal/mol in case of H5C3NO/H5C3NO dimer). RAHB/benzene interactions are generally weaker (up to -3.5 kcal/mol in case of H4C3O2/benzene dimer), but they can be also stronger than the corresponding RAHB/RAHB interactions, depending on the system. Both RAHB/RAHB and RAHB/benzene interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol). Stacking interactions can remain strong in some systems even when placed to large horizontal displacements. For example, benzene/benzene stacking preserves 70% of its maximum strength upon shifting to the displacement of 5.0 Å. Stacking interactions of RAHB rings can, in some cases, preserve similar portion of their strength (around 70%) at large displacements.
C3  - VIII International Congress “Engineering, Environment and Materials in Process Industry“
T1  - Resonance-Assisted Hydrogen-Bridged Rings: Parallel Alignment in Crystal Structures and Significant Noncovalent Attraction
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6404
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "Resonance-assisted hydrogen-bridged rings (RAHB) are promising structures in material design due to synergistic effects between hydrogen bonding and resonance. We investigated mutual contacts between RAHB ring structures deposited in the Cambridge Structural Database (CSD), as well as contacts between RAHB rings and C6-aromatic fragments. Stacking interactions in crystal structures are identified by parallel alignment of interacting fragments and a characteristic distance between the planes of the interacting fragments, which is between 3.0 and 4.0 Å. The existence of stacking interactions is then confirmed by quantum chemical calculations of interaction energies at dimer model systems. Namely, more than 90% of mutual RAHB/RAHB contacts found in the CSD are parallel and anti oriented. A smaller part of RAHB/C6-aromatic contacts (around 60%) is in parallel orientation. Both RAHB/RAHB and RAHB/C6-aromatic contacts typically form parallel layers at a specific distance (between 3.0 and 4.0 Å), which distinguishes them from benzene/benzene parallel contacts found in the CSD, where layers are not formed. The most abundant RAHB ring types found in the CSD are used as model systems for quantum chemical calculations of interaction energies. Malonaldehyde (H4C3O2), its mononitrigen analogue (H5C3NO) and dinitrogen analogue (H4C2N2O) are used as model systems for RAHB rings, while benzene molecule is used as a model system for a C6-aromatic fragment. RAHB/RAHB interactions can be quite strong (up to -4.7 kcal/mol in case of H5C3NO/H5C3NO dimer). RAHB/benzene interactions are generally weaker (up to -3.5 kcal/mol in case of H4C3O2/benzene dimer), but they can be also stronger than the corresponding RAHB/RAHB interactions, depending on the system. Both RAHB/RAHB and RAHB/benzene interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol). Stacking interactions can remain strong in some systems even when placed to large horizontal displacements. For example, benzene/benzene stacking preserves 70% of its maximum strength upon shifting to the displacement of 5.0 Å. Stacking interactions of RAHB rings can, in some cases, preserve similar portion of their strength (around 70%) at large displacements.",
journal = "VIII International Congress “Engineering, Environment and Materials in Process Industry“",
title = "Resonance-Assisted Hydrogen-Bridged Rings: Parallel Alignment in Crystal Structures and Significant Noncovalent Attraction",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6404"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2023). Resonance-Assisted Hydrogen-Bridged Rings: Parallel Alignment in Crystal Structures and Significant Noncovalent Attraction. in VIII International Congress “Engineering, Environment and Materials in Process Industry“.
https://hdl.handle.net/21.15107/rcub_cherry_6404

Blagojević Filipović JP, Zarić SD. Resonance-Assisted Hydrogen-Bridged Rings: Parallel Alignment in Crystal Structures and Significant Noncovalent Attraction. in VIII International Congress “Engineering, Environment and Materials in Process Industry“. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6404 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "Resonance-Assisted Hydrogen-Bridged Rings: Parallel Alignment in Crystal Structures and Significant Noncovalent Attraction" in VIII International Congress “Engineering, Environment and Materials in Process Industry“ (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6404 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - www.iccbikg2023.kg.ac.rs
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6342
AB  - Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Benzene and water – different or similar?
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6342
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Benzene and water – different or similar?",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6342"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia.
https://hdl.handle.net/21.15107/rcub_cherry_6342

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6342 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Benzene and water – different or similar?" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6342 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - www.iccbikg2023.kg.ac.rs
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6346
AB  - Water is one of the most important molecules on the Earth. Since water plays a crucial role in many life processes, it is of great importance to understand every aspect of its behavior and interactions with itself and its surroundings. It is known that water molecules can interact via classical hydrogen bonds and antiparallel interactions, with interaction energies of - 5.02 kcal/mol and -4.22 kcal/mol, respectively. Besides these attractive interactions, repulsive interactions were also noticed. In this work, we analyzed repulsive water-water contacts from the Cambridge Structural Database. All interaction energies were calculated at the so- called gold standard, i.e., CCSD(T)/CBS level of theory. It was found that among all water-water contacts, ca. 20% (2035 contacts) are repulsive with interaction energies mainly up to 2 kcal/mol. Most of these repulsive contacts do not belong to two main groups of water-water contacts. Namely, 12.8% of all repulsive contacts can be classified as classical hydrogen bonds, 2.1% to the antiparallel interactions, and the rest (85.3%) as remaining contacts. This study points out that additional attention should be paid when one deals with contacts including water or, eventually, hydrogen atoms in general.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Repulsive water-water contacts from Cambridge Structural Database
SP  - 637
EP  - 640
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6346
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2023",
abstract = "Water is one of the most important molecules on the Earth. Since water plays a crucial role in many life processes, it is of great importance to understand every aspect of its behavior and interactions with itself and its surroundings. It is known that water molecules can interact via classical hydrogen bonds and antiparallel interactions, with interaction energies of - 5.02 kcal/mol and -4.22 kcal/mol, respectively. Besides these attractive interactions, repulsive interactions were also noticed. In this work, we analyzed repulsive water-water contacts from the Cambridge Structural Database. All interaction energies were calculated at the so- called gold standard, i.e., CCSD(T)/CBS level of theory. It was found that among all water-water contacts, ca. 20% (2035 contacts) are repulsive with interaction energies mainly up to 2 kcal/mol. Most of these repulsive contacts do not belong to two main groups of water-water contacts. Namely, 12.8% of all repulsive contacts can be classified as classical hydrogen bonds, 2.1% to the antiparallel interactions, and the rest (85.3%) as remaining contacts. This study points out that additional attention should be paid when one deals with contacts including water or, eventually, hydrogen atoms in general.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Repulsive water-water contacts from Cambridge Structural Database",
pages = "637-640",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6346"
}

Milovanović, M. R., Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2023). Repulsive water-water contacts from Cambridge Structural Database. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 637-640.
https://hdl.handle.net/21.15107/rcub_cherry_6346

Milovanović MR, Živković JM, Stanković IM, Ninković DB, Zarić SD. Repulsive water-water contacts from Cambridge Structural Database. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:637-640.
https://hdl.handle.net/21.15107/rcub_cherry_6346 .

Milovanović, Milan R., Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Repulsive water-water contacts from Cambridge Structural Database" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):637-640,
https://hdl.handle.net/21.15107/rcub_cherry_6346 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - https://physics.mff.cuni.cz/kchfo/MIB23
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6350
AB  - Considering properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water has. Quantum chemical calculations showed that minima on potential surface of water/water interactions is hydrogen bond, where dipole moment of water plays important role. The calculations show that the minima on potential surface for benzene/benzene interactions are stacking (parallel displaced) geometry and T-shaped geometry. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. Majority of the benzene/benzene interactions in the crystal structures in the CSD are tacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. Large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Fig. 1). In benzene/benzene interactions at large horizontal displacements two C-H bonds also are in the antiparallel orientation (Fig. 1).
C3  - Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023
T1  - Differences and Similarities in Benzene/Benzene and Water/Water Interactions
SP  - 56
EP  - 56
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6350
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "Considering properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water has. Quantum chemical calculations showed that minima on potential surface of water/water interactions is hydrogen bond, where dipole moment of water plays important role. The calculations show that the minima on potential surface for benzene/benzene interactions are stacking (parallel displaced) geometry and T-shaped geometry. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. Majority of the benzene/benzene interactions in the crystal structures in the CSD are tacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. Large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Fig. 1). In benzene/benzene interactions at large horizontal displacements two C-H bonds also are in the antiparallel orientation (Fig. 1).",
journal = "Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023",
title = "Differences and Similarities in Benzene/Benzene and Water/Water Interactions",
pages = "56-56",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6350"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Differences and Similarities in Benzene/Benzene and Water/Water Interactions. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023, 56-56.
https://hdl.handle.net/21.15107/rcub_cherry_6350

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Differences and Similarities in Benzene/Benzene and Water/Water Interactions. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023. 2023;:56-56.
https://hdl.handle.net/21.15107/rcub_cherry_6350 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Differences and Similarities in Benzene/Benzene and Water/Water Interactions" in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023 (2023):56-56,
https://hdl.handle.net/21.15107/rcub_cherry_6350 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6371
AB  - In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).
PB  - University of Strasbourg
C3  - The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
T1  - Antiparallel Noncovalent Interactions
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6371
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).",
publisher = "University of Strasbourg",
journal = "The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023",
title = "Antiparallel Noncovalent Interactions",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6371"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
University of Strasbourg..
https://hdl.handle.net/21.15107/rcub_cherry_6371

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6371 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Antiparallel Noncovalent Interactions" in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6371 .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - Ćeranić, Katarina
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6363
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Modeling ion-π interactions of transition metal complexes
SP  - 621
EP  - 624
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6363
ER  - 

@conference{
author = "Malenov, Dušan P. and Ćeranić, Katarina and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2023",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Modeling ion-π interactions of transition metal complexes",
pages = "621-624",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6363"
}

Malenov, D. P., Ćeranić, K., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2023). Modeling ion-π interactions of transition metal complexes. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 621-624.
https://hdl.handle.net/21.15107/rcub_cherry_6363

Malenov DP, Ćeranić K, Vojislavljević-Vasilev D, Zarić SD. Modeling ion-π interactions of transition metal complexes. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:621-624.
https://hdl.handle.net/21.15107/rcub_cherry_6363 .

Malenov, Dušan P., Ćeranić, Katarina, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Modeling ion-π interactions of transition metal complexes" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):621-624,
https://hdl.handle.net/21.15107/rcub_cherry_6363 .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - (Andrić) Živković, Jelena
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2023
UR  - https://physics.mff.cuni.cz/kchfo/MIB23/doc/BoA_final.pdf
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6367
C3  - Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023
T1  - Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6367
ER  - 

@conference{
author = "Malenov, Dušan P. and (Andrić) Živković, Jelena and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2023",
journal = "Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023",
title = "Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6367"
}

Malenov, D. P., (Andrić) Živković, J., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2023). Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023.
https://hdl.handle.net/21.15107/rcub_cherry_6367

Malenov DP, (Andrić) Živković J, Vojislavljević-Vasilev D, Zarić SD. Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6367 .

Malenov, Dušan P., (Andrić) Živković, Jelena, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study" in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6367 .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - (Andrić) Živković, Jelena
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6368
AB  - Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.
C3  - The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.
T1  - Can Coordinated Water Be a Good Hydrogen Bond Acceptor?
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6368
ER  - 

@conference{
author = "Malenov, Dušan P. and (Andrić) Živković, Jelena and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2023",
abstract = "Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.",
journal = "The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.",
title = "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6368"
}

Malenov, D. P., (Andrić) Živković, J., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2023). Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023..
https://hdl.handle.net/21.15107/rcub_cherry_6368

Malenov DP, (Andrić) Živković J, Vojislavljević-Vasilev D, Zarić SD. Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6368 .

Malenov, Dušan P., (Andrić) Živković, Jelena, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?" in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023. (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6368 .

TY  - CONF
AU  - Zarić, Snežana D.
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Hall, Michael B.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6372
AB  - Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.
C3  - 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia
T1  - Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6372
ER  - 

@conference{
author = "Zarić, Snežana D. and Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan B. and Hall, Michael B.",
year = "2023",
abstract = "Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.",
journal = "17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia",
title = "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6372"
}

Zarić, S. D., Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D. B.,& Hall, M. B.. (2023). Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia.
https://hdl.handle.net/21.15107/rcub_cherry_6372

Zarić SD, Milovanović MR, Stanković IM, Živković JM, Ninković DB, Hall MB. Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6372 .

Zarić, Snežana D., Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan B., Hall, Michael B., "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state" in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6372 .

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  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6443
AB  - Some systems that form stacking interactions conserve large portion of their strength upon shifting to large horizontal displacements, which might have implications on molecular recognition.[1] The possibility of RAHB/RAHB and RAHB/C6-aromatic systems to form stacking at large horizontal displacements is studied in this work. Large part of parallel RAHB/RAHB and RAHB/C6-aromatic contacts found in the Cambridge Structural Database (CSD) are classified as large offset stacking (44% and 47%, respectively).[2] Crystal structures of both RAHB/RAHB and RAHB/C6-aromatic systems are organized into parallel layers, unlike benzene crystal structures. Quantum chemical calculations show that the contacts at large offsets found in the CSD are not just the consequence of crystal packing. The calculated potential energy curves reveal the existence of certain stabilizations at large offsets (plateaus and even shallow minima). The large offset stacking interaction energies can be significant even at interplane separations typical for stacking (3.0-4.0 Å), or slightly smaller (Figure 1). In some systems, up to 66% of the strongest calculated interaction energy can be preserved upon shifting to large offsets.[2]
PB  - University of Strasbourg
C3  - 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France
T1  - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6443
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2022",
abstract = "Some systems that form stacking interactions conserve large portion of their strength upon shifting to large horizontal displacements, which might have implications on molecular recognition.[1] The possibility of RAHB/RAHB and RAHB/C6-aromatic systems to form stacking at large horizontal displacements is studied in this work. Large part of parallel RAHB/RAHB and RAHB/C6-aromatic contacts found in the Cambridge Structural Database (CSD) are classified as large offset stacking (44% and 47%, respectively).[2] Crystal structures of both RAHB/RAHB and RAHB/C6-aromatic systems are organized into parallel layers, unlike benzene crystal structures. Quantum chemical calculations show that the contacts at large offsets found in the CSD are not just the consequence of crystal packing. The calculated potential energy curves reveal the existence of certain stabilizations at large offsets (plateaus and even shallow minima). The large offset stacking interaction energies can be significant even at interplane separations typical for stacking (3.0-4.0 Å), or slightly smaller (Figure 1). In some systems, up to 66% of the strongest calculated interaction energy can be preserved upon shifting to large offsets.[2]",
publisher = "University of Strasbourg",
journal = "2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France",
title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6443"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2022). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements. in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France
University of Strasbourg..
https://hdl.handle.net/21.15107/rcub_cherry_6443

Blagojević Filipović JP, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements. in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_6443 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements" in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France (2022),
https://hdl.handle.net/21.15107/rcub_cherry_6443 .