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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel-Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Djukic, Jean-Pierre
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6357
AB  - HFIP, i.e. 1,1,1,3,3,3-hexafluoropropan-2-ol, was found to be an exceptional medium,[1] either as solvent or co-solvent, that allows many reactions to occur.[2-5] However, the exact role and mode of action of HFIP in various chemical transformations still remains elusive. Despite many reports dealing with water/HFIP complexes, little has been published on other molecular complexes of HFIP as well as on thermochemistry of the formation of such complexes.[6]
Within this study the affinity of a series of eight different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) to HFIP (as Lewis acid) is investigated 
experimentally by Isothermal Titration Calorimetry (ITC) and theoretically using static DFT-D calculations. Measured ITC association enthalpy values ΔHaITC spanned -9.3 kcal/mol - -14
kcal/mol. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems - ΔHa values ranging -8.5 – -12.7 kcal/mol. In general, most of interaction energy is due to the hydrogen bonding and not due to formation of significantly strong halogen bonds. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIPbase complexation, which main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic miscrostructuration of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
C3  - The 4th International Symposium on Halogen Bonding (ISXB4), Stellenbosch University, South Africa, 2-5 November 2020
T1  - Joint ITC and DFT Study of the Affinity of Some Lewis Bases to HIFP in Solution
SP  - 161
EP  - 161
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6357
ER  - 

@conference{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel-Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Djukic, Jean-Pierre",
year = "2020",
abstract = "HFIP, i.e. 1,1,1,3,3,3-hexafluoropropan-2-ol, was found to be an exceptional medium,[1] either as solvent or co-solvent, that allows many reactions to occur.[2-5] However, the exact role and mode of action of HFIP in various chemical transformations still remains elusive. Despite many reports dealing with water/HFIP complexes, little has been published on other molecular complexes of HFIP as well as on thermochemistry of the formation of such complexes.[6]
Within this study the affinity of a series of eight different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) to HFIP (as Lewis acid) is investigated 
experimentally by Isothermal Titration Calorimetry (ITC) and theoretically using static DFT-D calculations. Measured ITC association enthalpy values ΔHaITC spanned -9.3 kcal/mol - -14
kcal/mol. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems - ΔHa values ranging -8.5 – -12.7 kcal/mol. In general, most of interaction energy is due to the hydrogen bonding and not due to formation of significantly strong halogen bonds. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIPbase complexation, which main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic miscrostructuration of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.",
journal = "The 4th International Symposium on Halogen Bonding (ISXB4), Stellenbosch University, South Africa, 2-5 November 2020",
title = "Joint ITC and DFT Study of the Affinity of Some Lewis Bases to HIFP in Solution",
pages = "161-161",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6357"
}

Milovanović, M. R., Dherbassy, Q., Wencel-Delord, J., Colobert, F., Zarić, S. D.,& Djukic, J.. (2020). Joint ITC and DFT Study of the Affinity of Some Lewis Bases to HIFP in Solution. in The 4th International Symposium on Halogen Bonding (ISXB4), Stellenbosch University, South Africa, 2-5 November 2020, 161-161.
https://hdl.handle.net/21.15107/rcub_cherry_6357

Milovanović MR, Dherbassy Q, Wencel-Delord J, Colobert F, Zarić SD, Djukic J. Joint ITC and DFT Study of the Affinity of Some Lewis Bases to HIFP in Solution. in The 4th International Symposium on Halogen Bonding (ISXB4), Stellenbosch University, South Africa, 2-5 November 2020. 2020;:161-161.
https://hdl.handle.net/21.15107/rcub_cherry_6357 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel-Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Djukic, Jean-Pierre, "Joint ITC and DFT Study of the Affinity of Some Lewis Bases to HIFP in Solution" in The 4th International Symposium on Halogen Bonding (ISXB4), Stellenbosch University, South Africa, 2-5 November 2020 (2020):161-161,
https://hdl.handle.net/21.15107/rcub_cherry_6357 .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4286
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
AU  - Sarić, Gordana G.
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4287
AB  - Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - What is the preferred geometry of sulfur–disulfide interactions?
VL  - 22
SP  - 7262
EP  - 7271
DO  - 10.1039/D0CE00211A
ER  - 

@article{
author = "Veljković, Ivana S. and Veljković, Dušan Ž. and Sarić, Gordana G. and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "What is the preferred geometry of sulfur–disulfide interactions?",
volume = "22",
pages = "7262-7271",
doi = "10.1039/D0CE00211A"
}

Veljković, I. S., Veljković, D. Ž., Sarić, G. G., Stanković, I. M.,& Zarić, S. D.. (2020). What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm
Royal Society of Chemistry., 22, 7262-7271.
https://doi.org/10.1039/D0CE00211A

Veljković IS, Veljković DŽ, Sarić GG, Stanković IM, Zarić SD. What is the preferred geometry of sulfur–disulfide interactions?. in CrystEngComm. 2020;22:7262-7271.
doi:10.1039/D0CE00211A .

Veljković, Ivana S., Veljković, Dušan Ž., Sarić, Gordana G., Stanković, Ivana M., Zarić, Snežana D., "What is the preferred geometry of sulfur–disulfide interactions?" in CrystEngComm, 22 (2020):7262-7271,
https://doi.org/10.1039/D0CE00211A . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
AU  - Cornaton, Yann
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4267
AB  - The thermochemistry of the aminolysis of three methoxy Fischer carbenes, pentacarbonyl(phenylmethoxyalkylidene)chromium(0), molybdenum(0) and tungsten(0), was studied experimentally and theoretically with three amines, namely benzylamine, aniline and 3-pyrroline. Enthalpies of reactions were all determined by Isotherm Calorimetric Titration (ITC) in chlorobenzene at 298.15 K, which provided in almost all cases values of ΔrH larger than -15 kcal/mol suggesting energetically favourable transformations for all amines except aniline. No significant dependence of the enthalpy of reaction upon the nature of the metal atom of the carbene complex was found. Further ITC experiments confirmed the partial second-order reaction in amine. All COSMO-DFT computed enthalpies of reaction (spanning ca. -5.5 kcal/mol up to -20 kcal/mol) were found to be in excellent agreement with experimental values, while calculated Gibbs free energies suggested spontaneous processes for all reactions except the one with aniline.
PB  - Elsevier
T2  - Journal of Organometallic Chemistry
T1  - Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes
VL  - 929
SP  - 121582
DO  - 10.1016/j.jorganchem.2020.121582
ER  - 

@article{
author = "Milovanović, Milan R. and Zarić, Snežana D. and Cornaton, Yann and Đukić, Jean-Pierre",
year = "2020",
abstract = "The thermochemistry of the aminolysis of three methoxy Fischer carbenes, pentacarbonyl(phenylmethoxyalkylidene)chromium(0), molybdenum(0) and tungsten(0), was studied experimentally and theoretically with three amines, namely benzylamine, aniline and 3-pyrroline. Enthalpies of reactions were all determined by Isotherm Calorimetric Titration (ITC) in chlorobenzene at 298.15 K, which provided in almost all cases values of ΔrH larger than -15 kcal/mol suggesting energetically favourable transformations for all amines except aniline. No significant dependence of the enthalpy of reaction upon the nature of the metal atom of the carbene complex was found. Further ITC experiments confirmed the partial second-order reaction in amine. All COSMO-DFT computed enthalpies of reaction (spanning ca. -5.5 kcal/mol up to -20 kcal/mol) were found to be in excellent agreement with experimental values, while calculated Gibbs free energies suggested spontaneous processes for all reactions except the one with aniline.",
publisher = "Elsevier",
journal = "Journal of Organometallic Chemistry",
title = "Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes",
volume = "929",
pages = "121582",
doi = "10.1016/j.jorganchem.2020.121582"
}

Milovanović, M. R., Zarić, S. D., Cornaton, Y.,& Đukić, J.. (2020). Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes. in Journal of Organometallic Chemistry
Elsevier., 929, 121582.
https://doi.org/10.1016/j.jorganchem.2020.121582

Milovanović MR, Zarić SD, Cornaton Y, Đukić J. Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes. in Journal of Organometallic Chemistry. 2020;929:121582.
doi:10.1016/j.jorganchem.2020.121582 .

Milovanović, Milan R., Zarić, Snežana D., Cornaton, Yann, Đukić, Jean-Pierre, "Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes" in Journal of Organometallic Chemistry, 929 (2020):121582,
https://doi.org/10.1016/j.jorganchem.2020.121582 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4337
AB  - To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
PB  - Wiley
T2  - ChemPhysChem
T1  - The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
DO  - 10.1002/cphc.202000560
ER  - 

@article{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
abstract = "To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study",
volume = "21",
number = "18",
pages = "2136-2142",
doi = "10.1002/cphc.202000560"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://doi.org/10.1002/cphc.202000560

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem. 2020;21(18):2136-2142.
doi:10.1002/cphc.202000560 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study" in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://doi.org/10.1002/cphc.202000560 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4339
AB  - To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
PB  - Wiley
T2  - ChemPhysChem
T1  - The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
DO  - 10.1002/cphc.202000560
ER  - 

@article{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
abstract = "To figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study",
volume = "21",
number = "18",
pages = "2136-2142",
doi = "10.1002/cphc.202000560"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://doi.org/10.1002/cphc.202000560

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. in ChemPhysChem. 2020;21(18):2136-2142.
doi:10.1002/cphc.202000560 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study" in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://doi.org/10.1002/cphc.202000560 . .

TY  - DATA
AU  - Milovanović, Milan R.
AU  - Dherbassy, Quentin
AU  - Wencel‐Delord, Joanna
AU  - Colobert, Françoise
AU  - Zarić, Snežana D.
AU  - Đukić, Jean-Pierre
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4346
PB  - Wiley
T2  - ChemPhysChem
T1  - Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.
VL  - 21
IS  - 18
SP  - 2136
EP  - 2142
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4346
ER  - 

@misc{
author = "Milovanović, Milan R. and Dherbassy, Quentin and Wencel‐Delord, Joanna and Colobert, Françoise and Zarić, Snežana D. and Đukić, Jean-Pierre",
year = "2020",
publisher = "Wiley",
journal = "ChemPhysChem",
title = "Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.",
volume = "21",
number = "18",
pages = "2136-2142",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4346"
}

Milovanović, M. R., Dherbassy, Q., Wencel‐Delord, J., Colobert, F., Zarić, S. D.,& Đukić, J.. (2020). Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.. in ChemPhysChem
Wiley., 21(18), 2136-2142.
https://hdl.handle.net/21.15107/rcub_cherry_4346

Milovanović MR, Dherbassy Q, Wencel‐Delord J, Colobert F, Zarić SD, Đukić J. Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560.. in ChemPhysChem. 2020;21(18):2136-2142.
https://hdl.handle.net/21.15107/rcub_cherry_4346 .

Milovanović, Milan R., Dherbassy, Quentin, Wencel‐Delord, Joanna, Colobert, Françoise, Zarić, Snežana D., Đukić, Jean-Pierre, "Supplementary data for the article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Đukić, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. https://doi.org/10.1002/cphc.202000560." in ChemPhysChem, 21, no. 18 (2020):2136-2142,
https://hdl.handle.net/21.15107/rcub_cherry_4346 .

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

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

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

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

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

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5307
AB  - Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol) the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal/mol) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal/mol), but for particular composition of RAHB rings RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal/mol) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal/mol). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by repulsive exchange term, hence the geometries of the most stable structures are determined by electrostatic term.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings
VL  - 22
IS  - 24
SP  - 13721
EP  - 13728
DO  - 10.1039/D0CP01624A
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol) the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal/mol) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal/mol), but for particular composition of RAHB rings RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal/mol) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal/mol). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by repulsive exchange term, hence the geometries of the most stable structures are determined by electrostatic term.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings",
volume = "22",
number = "24",
pages = "13721-13728",
doi = "10.1039/D0CP01624A"
}

Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2020). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(24), 13721-13728.
https://doi.org/10.1039/D0CP01624A

Blagojević Filipović JP, Hall MB, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. in Physical Chemistry Chemical Physics. 2020;22(24):13721-13728.
doi:10.1039/D0CP01624A .

Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings" in Physical Chemistry Chemical Physics, 22, no. 24 (2020):13721-13728,
https://doi.org/10.1039/D0CP01624A . .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5308
AB  - Supramolecular arrangements of RAHB/RAHB and RAHB/C6-aromatic contacts were studied by the Cambridge Structural Database (CSD) search, while interaction energies of these interactions were calculated on dimer model systems by using quantum-chemical methods. Parallel alignment contacts are quite dominant in the crystal structures of these species, since 91% of the RAHB/RAHB contacts, satisfying the search criteria [1], are parallel, while that preference is not so large in RAHB/C6-aromatic contacts, since 59% of them are parallel [2]. Interplane separations of the parallel contacts of both systems are between 3.0 and 4.0 Å, which is a characteristic of stacking interactions. Examples of the RAHB/RAHB and RAHB/C6-aromatic contacts are given in Figure 1.
Model systems for quantum chemical calculations are based on abundance in the crystal structures. Energy decomposition analysis is also performed by using Symmetry Adopted Perturbation Theory (SAPT) calculations. The strongest calculated RAHB/RAHB interaction is -4.7 kcal/mol. Electrostatic contribution is dominant or equal to the net dispersion (the sum of dispersion and exchange-repulsion terms). The strongest calculated RAHB/benzene interaction is -3.7 kcal/mol, but RAHB/benzene interactions can be stronger or weaker than the corresponding RAHB/RAHB interactions.
C3  - 4th International Symposium on Halogen Bonding, ISXB4
T1  - Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5308
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "Supramolecular arrangements of RAHB/RAHB and RAHB/C6-aromatic contacts were studied by the Cambridge Structural Database (CSD) search, while interaction energies of these interactions were calculated on dimer model systems by using quantum-chemical methods. Parallel alignment contacts are quite dominant in the crystal structures of these species, since 91% of the RAHB/RAHB contacts, satisfying the search criteria [1], are parallel, while that preference is not so large in RAHB/C6-aromatic contacts, since 59% of them are parallel [2]. Interplane separations of the parallel contacts of both systems are between 3.0 and 4.0 Å, which is a characteristic of stacking interactions. Examples of the RAHB/RAHB and RAHB/C6-aromatic contacts are given in Figure 1.
Model systems for quantum chemical calculations are based on abundance in the crystal structures. Energy decomposition analysis is also performed by using Symmetry Adopted Perturbation Theory (SAPT) calculations. The strongest calculated RAHB/RAHB interaction is -4.7 kcal/mol. Electrostatic contribution is dominant or equal to the net dispersion (the sum of dispersion and exchange-repulsion terms). The strongest calculated RAHB/benzene interaction is -3.7 kcal/mol, but RAHB/benzene interactions can be stronger or weaker than the corresponding RAHB/RAHB interactions.",
journal = "4th International Symposium on Halogen Bonding, ISXB4",
title = "Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5308"
}

Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems. in 4th International Symposium on Halogen Bonding, ISXB4.
https://hdl.handle.net/21.15107/rcub_cherry_5308

Blagojević Filipović JP, Zarić SD. Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems. in 4th International Symposium on Halogen Bonding, ISXB4. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_5308 .

Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems" in 4th International Symposium on Halogen Bonding, ISXB4 (2020),
https://hdl.handle.net/21.15107/rcub_cherry_5308 .

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

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

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

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

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

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

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

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

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

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

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

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

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

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