Zarić, Snežana D.

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Authority KeyName Variants
orcid::0000-0002-6067-2349
  • Zarić, Snežana D. (227)
Projects
Noncovalent interactions of pi-systems and their role in molecular recognition Qatar Foundation for Education, Science and Community Development
Proučavanje odnosa reaktivnosti, nekovalentnih interakcija i strukture molekula i modelovanje hemijskih sistema Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry)
Humboldt Foundation Welch Foundation [A-0648]
Agence Nationale de la Recherche ANR project COCOORDCHEM French Government (via Campus France)
Size-, shape- and structure- dependent properties of nanoparticles and nanocomposites Materials of Reduced Dimensions for Efficient Light Harvesting and Energy conversion
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200288 (Innovation Center of the Faculty of Chemistry) NPRP grant from Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087]
CNRS NPRP grant from the Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087]
University of Strasbourg 1000-Talent Youth Plan of China
1000-Talent Youth Plan of Tianjin ANR
ANR-DFG project COCOORDCHEM. AVH foundation
Campus France and the Fund for young talents – Dositeja. CSA-trust grant
EPSRC [EP/I01974X] Fund for Young Talents of the Republic of Serbia - Dositeja
CHOPTOCOMP - Optimizing Selectivity in C-H Functionalization Through Computational Design Automatsko rezonovanje i napredne obrade velikih količina podataka i teksta
LABEX Chimie des Systemes Complexes National Natural Science Foundation of China [21702109]
NPRP from the Qatar National Research Fund (a member of The Qatar Foundation) [NPRP7-665-1-125, NPRP8-425-1-087] NPRP grant from the Qatar National Research Fund (Qatar Foundation) [NPRP8-425-1-087]

Author's Bibliography

Strong Hydrogen Bonds of Coordinated Ammonia Molecules

Živković, Jelena M.; Veljković, Dušan Ž.; Zarić, Snežana D.

(ACS, 2022)

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4998
AB  - The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.
PB  - ACS
T2  - Crystal Growth and Design
T1  - Strong Hydrogen Bonds of Coordinated Ammonia Molecules
VL  - 22
IS  - 1
SP  - 148
EP  - 158
DO  - 10.1021/acs.cgd.1c00685
ER  - 
@article{
author = "Živković, Jelena M. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2022",
abstract = "The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.",
publisher = "ACS",
journal = "Crystal Growth and Design",
title = "Strong Hydrogen Bonds of Coordinated Ammonia Molecules",
volume = "22",
number = "1",
pages = "148-158",
doi = "10.1021/acs.cgd.1c00685"
}
Živković, J. M., Veljković, D. Ž.,& Zarić, S. D.. (2022). Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design
ACS., 22(1), 148-158.
https://doi.org/10.1021/acs.cgd.1c00685
Živković JM, Veljković DŽ, Zarić SD. Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design. 2022;22(1):148-158.
doi:10.1021/acs.cgd.1c00685 .
Živković, Jelena M., Veljković, Dušan Ž., Zarić, Snežana D., "Strong Hydrogen Bonds of Coordinated Ammonia Molecules" in Crystal Growth and Design, 22, no. 1 (2022):148-158,
https://doi.org/10.1021/acs.cgd.1c00685 . .

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

Živković, Jelena M.; Stanković, Ivana M.; Ninković, Dragan; Zarić, Snežana D.

(2021)

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

Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures

Živković, Jelena M.; Stanković, Ivana M.; Ninković, Dragan; Zarić, Snežana D.

(2021)

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4532
AB  - Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets.
T2  - Crystal Growth & Design
T1  - Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures
VL  - 21
IS  - 4
SP  - 1898
EP  - 1904
DO  - 10.1021/acs.cgd.0c01514
ER  - 
@article{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets.",
journal = "Crystal Growth & Design",
title = "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures",
volume = "21",
number = "4",
pages = "1898-1904",
doi = "10.1021/acs.cgd.0c01514"
}
Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2021). Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design, 21(4), 1898-1904.
https://doi.org/10.1021/acs.cgd.0c01514
Živković JM, Stanković IM, Ninković D, Zarić SD. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design. 2021;21(4):1898-1904.
doi:10.1021/acs.cgd.0c01514 .
Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures" in Crystal Growth & Design, 21, no. 4 (2021):1898-1904,
https://doi.org/10.1021/acs.cgd.0c01514 . .
3
3
3

The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT

Milovanović, Milan R.; Boucher, Mélanie; Cornaton, Yann; Zarić, Snežana D.; Pfeffer, Michel; Djukic, Jean-Pierre

(Wiley, 2021)

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Boucher, Mélanie
AU  - Cornaton, Yann
AU  - Zarić, Snežana D.
AU  - Pfeffer, Michel
AU  - Djukic, Jean-Pierre
PY  - 2021
UR  - https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202100750
UR  - C:\Users\Ana\Zotero\storage\ZAYTN3C5\Milovanović et al. - 2021 - The Thermochemistry of Alkyne Insertion into a Pal.pdf
UR  - C:\Users\Ana\Zotero\storage\JYEI976E\ejic.html
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4783
AB  - In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the Pd−C bond of cyclopalladated compounds is known, no information is available so far about their thermochemistry. The enthalpies of the reactions of Ph−C≡C−Ph and MeOC(O)−C≡C(O)COMe with the bisacetonitrilo salt of the N,N-benzylamine palladacycle were determined by ITC in chlorobenzene after having optimized the conditions to ensure that only the double and a single insertion of alkynes were occurring respectively. The reaction energy profile established by DFT for the double insertion process involving Ph−C≡C−Ph confirmed earlier conclusions on the rate determining character of the first insertion. Further computations of reaction enthalpies reveal significant discrepancies between ITC and DFT-D/continuum solvation enthalpies, that are suspected to arise from an unexpected explicit noncovalent interaction of PhCl with the components of the reaction.
PB  - Wiley
T2  - European Journal of Inorganic Chemistry
T1  - The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT
VL  - 2021
IS  - 45
SP  - 4690
EP  - 4699
DO  - 10.1002/ejic.202100750
ER  - 
@article{
author = "Milovanović, Milan R. and Boucher, Mélanie and Cornaton, Yann and Zarić, Snežana D. and Pfeffer, Michel and Djukic, Jean-Pierre",
year = "2021",
abstract = "In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the Pd−C bond of cyclopalladated compounds is known, no information is available so far about their thermochemistry. The enthalpies of the reactions of Ph−C≡C−Ph and MeOC(O)−C≡C(O)COMe with the bisacetonitrilo salt of the N,N-benzylamine palladacycle were determined by ITC in chlorobenzene after having optimized the conditions to ensure that only the double and a single insertion of alkynes were occurring respectively. The reaction energy profile established by DFT for the double insertion process involving Ph−C≡C−Ph confirmed earlier conclusions on the rate determining character of the first insertion. Further computations of reaction enthalpies reveal significant discrepancies between ITC and DFT-D/continuum solvation enthalpies, that are suspected to arise from an unexpected explicit noncovalent interaction of PhCl with the components of the reaction.",
publisher = "Wiley",
journal = "European Journal of Inorganic Chemistry",
title = "The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT",
volume = "2021",
number = "45",
pages = "4690-4699",
doi = "10.1002/ejic.202100750"
}
Milovanović, M. R., Boucher, M., Cornaton, Y., Zarić, S. D., Pfeffer, M.,& Djukic, J.. (2021). The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT. in European Journal of Inorganic Chemistry
Wiley., 2021(45), 4690-4699.
https://doi.org/10.1002/ejic.202100750
Milovanović MR, Boucher M, Cornaton Y, Zarić SD, Pfeffer M, Djukic J. The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT. in European Journal of Inorganic Chemistry. 2021;2021(45):4690-4699.
doi:10.1002/ejic.202100750 .
Milovanović, Milan R., Boucher, Mélanie, Cornaton, Yann, Zarić, Snežana D., Pfeffer, Michel, Djukic, Jean-Pierre, "The Thermochemistry of Alkyne Insertion into a Palladacycle Outlines the Solvation Conundrum in DFT" in European Journal of Inorganic Chemistry, 2021, no. 45 (2021):4690-4699,
https://doi.org/10.1002/ejic.202100750 . .
1
1
1
1

New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds

Malenov, Dušan P.; Zarić, Snežana D.

(Wiley, 2021)

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4873
AB  - Half-sandwich compounds of benzene, cyclopentadienyl, pentamethylcyclopentadienyl, and indenyl were studied as a new type of aromatic π-systems for interactions with halide anions. Although uncoordinated benzene forms only C−H⋅⋅⋅anion interactions, and hexafluorobenzene forms only anion-π interactions, aromatic ligands in half-sandwich compounds can form both types of interactions, because their entire electrostatic potential surface is positive. These aromatic ligands can form stronger anion-π interactions than organic aromatic molecules, as a consequence of more pronounced dispersion and induction energy components. Moreover, C−H⋅⋅⋅anion interactions of aromatic ligands are stronger than anion-π interactions, and significantly stronger than C−H⋅⋅⋅anion interactions of benzene. Our study shows that transition-metal coordination can make aromatic moieties suitable for strong interactions with anions, and gives insight into the design of new anion receptors.
PB  - Wiley
T2  - Chemistry – A European Journal
T1  - New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds
VL  - 27
IS  - 71
SP  - 17862
EP  - 17872
DO  - 10.1002/chem.202102896
ER  - 
@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2021",
abstract = "Half-sandwich compounds of benzene, cyclopentadienyl, pentamethylcyclopentadienyl, and indenyl were studied as a new type of aromatic π-systems for interactions with halide anions. Although uncoordinated benzene forms only C−H⋅⋅⋅anion interactions, and hexafluorobenzene forms only anion-π interactions, aromatic ligands in half-sandwich compounds can form both types of interactions, because their entire electrostatic potential surface is positive. These aromatic ligands can form stronger anion-π interactions than organic aromatic molecules, as a consequence of more pronounced dispersion and induction energy components. Moreover, C−H⋅⋅⋅anion interactions of aromatic ligands are stronger than anion-π interactions, and significantly stronger than C−H⋅⋅⋅anion interactions of benzene. Our study shows that transition-metal coordination can make aromatic moieties suitable for strong interactions with anions, and gives insight into the design of new anion receptors.",
publisher = "Wiley",
journal = "Chemistry – A European Journal",
title = "New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds",
volume = "27",
number = "71",
pages = "17862-17872",
doi = "10.1002/chem.202102896"
}
Malenov, D. P.,& Zarić, S. D.. (2021). New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. in Chemistry – A European Journal
Wiley., 27(71), 17862-17872.
https://doi.org/10.1002/chem.202102896
Malenov DP, Zarić SD. New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds. in Chemistry – A European Journal. 2021;27(71):17862-17872.
doi:10.1002/chem.202102896 .
Malenov, Dušan P., Zarić, Snežana D., "New Type of Aromatic π-Systems for Anion Recognition: Strong Anion-π and C−H⋅⋅⋅Anion Interactions Between Halides and Aromatic Ligands in Half-Sandwich Compounds" in Chemistry – A European Journal, 27, no. 71 (2021):17862-17872,
https://doi.org/10.1002/chem.202102896 . .
2

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

Malenov, Dušan P.; Zarić, Snežana D.

(Wiley, 2021)

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

Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements

Blagojević Filipović, Jelena P.; Zarić, Snežana D.

(American Chemical Society, 2021)

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4790
AB  - The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements
VL  - 21
IS  - 9
SP  - 4947
EP  - 4958
DO  - 10.1021/acs.cgd.1c00392
ER  - 
@article{
author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2021",
abstract = "The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements",
volume = "21",
number = "9",
pages = "4947-4958",
doi = "10.1021/acs.cgd.1c00392"
}
Blagojević Filipović, J. P.,& Zarić, S. D.. (2021). Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design
American Chemical Society., 21(9), 4947-4958.
https://doi.org/10.1021/acs.cgd.1c00392
Blagojević Filipović JP, Zarić SD. Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design. 2021;21(9):4947-4958.
doi:10.1021/acs.cgd.1c00392 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements" in Crystal Growth & Design, 21, no. 9 (2021):4947-4958,
https://doi.org/10.1021/acs.cgd.1c00392 . .

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

Živković, Jelena M.; Stanković, Ivana M.; Ninković, Dragan; Zarić, Snežana D.

(American Chemical Society, 2020)

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

Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces

Živković, Jelena M.; Stanković, Ivana M.; Ninković, Dragan; Zarić, Snežana D.

(American Chemical Society, 2020)

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3973
AB  - The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are −5.12 and −4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are −3.98 and −5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (−2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than −2.0 kcal/mol.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces
VL  - 20
IS  - 2
SP  - 1025
EP  - 1034
DO  - 10.1021/acs.cgd.9b01353
ER  - 
@article{
author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2020",
abstract = "The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are −5.12 and −4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are −3.98 and −5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (−2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than −2.0 kcal/mol.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces",
volume = "20",
number = "2",
pages = "1025-1034",
doi = "10.1021/acs.cgd.9b01353"
}
Živković, J. M., Stanković, I. M., Ninković, D.,& Zarić, S. D.. (2020). Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth & Design
American Chemical Society., 20(2), 1025-1034.
https://doi.org/10.1021/acs.cgd.9b01353
Živković JM, Stanković IM, Ninković D, Zarić SD. Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces. in Crystal Growth & Design. 2020;20(2):1025-1034.
doi:10.1021/acs.cgd.9b01353 .
Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan, Zarić, Snežana D., "Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces" in Crystal Growth & Design, 20, no. 2 (2020):1025-1034,
https://doi.org/10.1021/acs.cgd.9b01353 . .
8
7
7

How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

Milovanović, Milan R.; Živković, Jelena M.; Ninković, Dragan; Stanković, Ivana M.; Zarić, Snežana D.

(Royal Society of Chemistry, 2020)

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Stanković, Ivana M.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3977
AB  - Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
VL  - 22
IS  - 7
SP  - 4138
EP  - 4143
DO  - 10.1039/C9CP07042G
ER  - 
@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Stanković, Ivana M. and Zarić, Snežana D.",
year = "2020",
abstract = "Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface",
volume = "22",
number = "7",
pages = "4138-4143",
doi = "10.1039/C9CP07042G"
}
Milovanović, M. R., Živković, J. M., Ninković, D., Stanković, I. M.,& Zarić, S. D.. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(7), 4138-4143.
https://doi.org/10.1039/C9CP07042G
Milovanović MR, Živković JM, Ninković D, Stanković IM, Zarić SD. How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics. 2020;22(7):4138-4143.
doi:10.1039/C9CP07042G .
Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Stanković, Ivana M., Zarić, Snežana D., "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface" in Physical Chemistry Chemical Physics, 22, no. 7 (2020):4138-4143,
https://doi.org/10.1039/C9CP07042G . .
4
7
8
7

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.

Milovanović, Milan R.; Dherbassy, Quentin; Wencel‐Delord, Joanna; Colobert, Françoise; Zarić, Snežana D.; Đukić, Jean-Pierre

(Wiley, 2020)

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 .

The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study

Milovanović, Milan R.; Dherbassy, Quentin; Wencel‐Delord, Joanna; Colobert, Françoise; Zarić, Snežana D.; Đukić, Jean-Pierre

(Wiley, 2020)

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 . .
1
5
4
5

The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study

Milovanović, Milan R.; Dherbassy, Quentin; Wencel‐Delord, Joanna; Colobert, Françoise; Zarić, Snežana D.; Đukić, Jean-Pierre

(Wiley, 2020)

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 . .
1
5
4
5

Joint Isotherm Calorimetric Titration–DFT Investigation of the Demethoxy-Amination of Fischer Carbenes

Milovanović, Milan R.; Zarić, Snežana D.; Cornaton, Yann; Đukić, Jean-Pierre

(Elsevier, 2020)

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 . .
2
1
1
1

What is the preferred geometry of sulfur–disulfide interactions?

Veljković, Ivana S.; Veljković, Dušan Ž.; Sarić, Gordana G.; Stanković, Ivana M.; Zarić, Snežana D.

(Royal Society of Chemistry, 2020)

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 . .
1

What is the preferred geometry of sulfur–disulfide interactions?

Veljković, Ivana S.; Veljković, Dušan Ž.; Sarić, Gordana G.; Stanković, Ivana M.; Zarić, Snežana D.

(Royal Society of Chemistry, 2020)

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 . .
1

Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule

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

(Royal Society of Chemistry, 2020)

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 . .
2
10
7
9

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

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

(Royal Society of Chemistry, 2020)

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 .

What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement

Ninković, Dragan ; Blagojević Filipović, Jelena P.; Hall, Michael B.; Brothers, Edward N.; Zarić, Snežana D.

(American Chemical Society, 2020)

TY  - JOUR
AU  - Ninković, Dragan 
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3946
AB  - High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.
PB  - American Chemical Society
T2  - ACS Central Science
T1  - What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement
VL  - 6
IS  - 3
SP  - 420
EP  - 425
DO  - 10.1021/acscentsci.0c00005
ER  - 
@article{
author = "Ninković, Dragan  and Blagojević Filipović, Jelena P. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.",
year = "2020",
abstract = "High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.",
publisher = "American Chemical Society",
journal = "ACS Central Science",
title = "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement",
volume = "6",
number = "3",
pages = "420-425",
doi = "10.1021/acscentsci.0c00005"
}
Ninković, D., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2020). What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science
American Chemical Society., 6(3), 420-425.
https://doi.org/10.1021/acscentsci.0c00005
Ninković D, Blagojević Filipović JP, Hall MB, Brothers EN, Zarić SD. What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science. 2020;6(3):420-425.
doi:10.1021/acscentsci.0c00005 .
Ninković, Dragan , Blagojević Filipović, Jelena P., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement" in ACS Central Science, 6, no. 3 (2020):420-425,
https://doi.org/10.1021/acscentsci.0c00005 . .
6
24
22
24

Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations

Stanković, Ivana M.; Blagojević Filipović, Jelena P.; Zarić, Snežana D.

(Elsevier, 2020)

TY  - JOUR
AU  - Stanković, Ivana M.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3983
AB  - The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations
VL  - 157
SP  - 1
EP  - 9
DO  - 10.1016/j.ijbiomac.2020.03.251
ER  - 
@article{
author = "Stanković, Ivana M. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations",
volume = "157",
pages = "1-9",
doi = "10.1016/j.ijbiomac.2020.03.251"
}
Stanković, I. M., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules
Elsevier., 157, 1-9.
https://doi.org/10.1016/j.ijbiomac.2020.03.251
Stanković IM, Blagojević Filipović JP, Zarić SD. Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules. 2020;157:1-9.
doi:10.1016/j.ijbiomac.2020.03.251 .
Stanković, Ivana M., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations" in International Journal of Biological Macromolecules, 157 (2020):1-9,
https://doi.org/10.1016/j.ijbiomac.2020.03.251 . .
10
8
9

Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations

Stanković, Ivana M.; Blagojević Filipović, Jelena P.; Zarić, Snežana D.

(Elsevier, 2020)

TY  - JOUR
AU  - Stanković, Ivana M.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3984
AB  - The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations
VL  - 157
SP  - 1
EP  - 9
DO  - 10.1016/j.ijbiomac.2020.03.251
ER  - 
@article{
author = "Stanković, Ivana M. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
abstract = "The geometries of the contacts between monosaccharides and aromatic rings of amino acids found in X-ray crystallography structures, in the Protein Data Bank (PDB), were analyzed, while the energies of the interactions were calculated using quantum chemical method. We found 1913 sugar/aromatic ring contacts, 1054 of them (55%) with CH/π interactions and 859 of them (45%) without CH/π interactions. We showed that only the carbohydrate/aromatic contacts with CH/π interactions are preferentially parallel and enable sliding in the plane parallel to aromatic ring. The calculated interaction energies in systems with CH/π interactions are in the range from −1.7 kcal/mol to −6.8 kcal/mol, while in the systems without CH/π interactions are in the range −0.2 to −3.2 kcal/mol. Hence, the binding that does not include CH/π interactions, can also be important for aromatic amino acid and carbohydrate binding processes, since some of these interactions can be as strong as the CH/π interactions. At the same time, these interactions can be weak enough to enable releasing of small carbohydrate fragments after the enzymatic reaction. The analysis of the protein-substrate patterns showed that every second or third carbohydrate unit in long substrates stacks with protein aromatic amino acids.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations",
volume = "157",
pages = "1-9",
doi = "10.1016/j.ijbiomac.2020.03.251"
}
Stanković, I. M., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules
Elsevier., 157, 1-9.
https://doi.org/10.1016/j.ijbiomac.2020.03.251
Stanković IM, Blagojević Filipović JP, Zarić SD. Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations. in International Journal of Biological Macromolecules. 2020;157:1-9.
doi:10.1016/j.ijbiomac.2020.03.251 .
Stanković, Ivana M., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations" in International Journal of Biological Macromolecules, 157 (2020):1-9,
https://doi.org/10.1016/j.ijbiomac.2020.03.251 . .
10
8
9

Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251

Stanković, Ivana M.; Blagojević Filipović, Jelena P.; Zarić, Snežana D.

(Elsevier, 2020)

TY  - DATA
AU  - Stanković, Ivana M.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3987
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3987
ER  - 
@misc{
author = "Stanković, Ivana M. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2020",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3987"
}
Stanković, I. M., Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251. in International Journal of Biological Macromolecules
Elsevier..
https://hdl.handle.net/21.15107/rcub_cherry_3987
Stanković IM, Blagojević Filipović JP, Zarić SD. Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251. in International Journal of Biological Macromolecules. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_3987 .
Stanković, Ivana M., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Supplementary material for the article: Stanković, I. M.; Blagojević Filipović, J. P.; Zarić, S. D. Carbohydrate – Protein Aromatic Ring Interactions beyond CH/π Interactions: A Protein Data Bank Survey and Quantum Chemical Calculations. Int. J. Biol. Macromol. 2020, 157, 1–9. https://doi.org/10.1016/j.ijbiomac.2020.03.251" in International Journal of Biological Macromolecules (2020),
https://hdl.handle.net/21.15107/rcub_cherry_3987 .

Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes

Malenov, Dušan P.; Blagojević Filipović, Jelena P.; Zarić, Snežana D.

(International Union of Crystallography, 2020)

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 . .
1
2
1
2

Stacking interactions of aromatic ligands in transition metal complexes

Malenov, Dušan P.; Zarić, Snežana D.

(Elsevier, 2020)

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4030
AB  - In this review article we present all the recent research on stacking interactions of aromatic ligands that coordinate to transition metals through their π-electrons (η-coordination). These studies were mostly based on searching the crystal structures from the Cambridge Structural Database (CSD) and on quantum chemical calculations. Stacking interactions between coordinated and uncoordinated benzene reach the energy of −4.40 kcal/mol, while the strongest calculated staking between two coordinated benzenes has the energy of −4.01 kcal/mol; this is significantly stronger than stacking between two uncoordinated benzenes (−2.73 kcal/mol). It was determined that in crystal structures both coordinated benzene and coordinated cyclopentadienyl anion form stacking interactions that dominantly have large horizontal displacements (more than 4.5 Å). This dominance is caused by the relatively strong stacking interactions at large displacements between benzene or Cp ligands in sandwich compounds, while for half-sandwich compounds they are supported by additional interactions of the other (usually branched) ligands. Larger aromatic ligands, tropylium and cyclooctatetraenide, almost exclusively form stacking interactions with large horizontal displacements. Methyl substituted benzene and Cp ligands dominantly form stacking interactions in combination with C–H/π interactions. Moreover, there is an interplay of stacking and aromatic C–H/π interactions in the CSD crystal structures, both interactions being important energy contributors to the stability of supramolecular systems. Stacking interactions of η-coordinated aromatic ligands are important in materials science, crystal engineering and medicinal chemistry, primarily in the application of ruthenium-arene complexes, where they determine the strength of bonding of these complexes to the DNA.
PB  - Elsevier
T2  - Coordination Chemistry Reviews
T1  - Stacking interactions of aromatic ligands in transition metal complexes
VL  - 419
SP  - 213338
DO  - 10.1016/j.ccr.2020.213338
ER  - 
@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2020",
abstract = "In this review article we present all the recent research on stacking interactions of aromatic ligands that coordinate to transition metals through their π-electrons (η-coordination). These studies were mostly based on searching the crystal structures from the Cambridge Structural Database (CSD) and on quantum chemical calculations. Stacking interactions between coordinated and uncoordinated benzene reach the energy of −4.40 kcal/mol, while the strongest calculated staking between two coordinated benzenes has the energy of −4.01 kcal/mol; this is significantly stronger than stacking between two uncoordinated benzenes (−2.73 kcal/mol). It was determined that in crystal structures both coordinated benzene and coordinated cyclopentadienyl anion form stacking interactions that dominantly have large horizontal displacements (more than 4.5 Å). This dominance is caused by the relatively strong stacking interactions at large displacements between benzene or Cp ligands in sandwich compounds, while for half-sandwich compounds they are supported by additional interactions of the other (usually branched) ligands. Larger aromatic ligands, tropylium and cyclooctatetraenide, almost exclusively form stacking interactions with large horizontal displacements. Methyl substituted benzene and Cp ligands dominantly form stacking interactions in combination with C–H/π interactions. Moreover, there is an interplay of stacking and aromatic C–H/π interactions in the CSD crystal structures, both interactions being important energy contributors to the stability of supramolecular systems. Stacking interactions of η-coordinated aromatic ligands are important in materials science, crystal engineering and medicinal chemistry, primarily in the application of ruthenium-arene complexes, where they determine the strength of bonding of these complexes to the DNA.",
publisher = "Elsevier",
journal = "Coordination Chemistry Reviews",
title = "Stacking interactions of aromatic ligands in transition metal complexes",
volume = "419",
pages = "213338",
doi = "10.1016/j.ccr.2020.213338"
}
Malenov, D. P.,& Zarić, S. D.. (2020). Stacking interactions of aromatic ligands in transition metal complexes. in Coordination Chemistry Reviews
Elsevier., 419, 213338.
https://doi.org/10.1016/j.ccr.2020.213338
Malenov DP, Zarić SD. Stacking interactions of aromatic ligands in transition metal complexes. in Coordination Chemistry Reviews. 2020;419:213338.
doi:10.1016/j.ccr.2020.213338 .
Malenov, Dušan P., Zarić, Snežana D., "Stacking interactions of aromatic ligands in transition metal complexes" in Coordination Chemistry Reviews, 419 (2020):213338,
https://doi.org/10.1016/j.ccr.2020.213338 . .
16
15
14

Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338

Malenov, Dušan P.; Zarić, Snežana D.

(Elsevier, 2020)

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4031
PB  - Elsevier
T2  - Coordination Chemistry Reviews
T1  - Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4031
ER  - 
@misc{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2020",
publisher = "Elsevier",
journal = "Coordination Chemistry Reviews",
title = "Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4031"
}
Malenov, D. P.,& Zarić, S. D.. (2020). Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338. in Coordination Chemistry Reviews
Elsevier..
https://hdl.handle.net/21.15107/rcub_cherry_4031
Malenov DP, Zarić SD. Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338. in Coordination Chemistry Reviews. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_4031 .
Malenov, Dušan P., Zarić, Snežana D., "Supplementary data for the article: Malenov, D. P.; Zarić, S. D. Stacking Interactions of Aromatic Ligands in Transition Metal Complexes. Coordination Chemistry Reviews 2020, 419, 213338. https://doi.org/10.1016/j.ccr.2020.213338" in Coordination Chemistry Reviews (2020),
https://hdl.handle.net/21.15107/rcub_cherry_4031 .