TY  - DATA
AU  - Andrić, Jelena M.
AU  - Misini-Ignjatović, Majda
AU  - Murray, Jane S.
AU  - Politzer, Peter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3527
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3527
ER  - 

@misc{
author = "Andrić, Jelena M. and Misini-Ignjatović, Majda and Murray, Jane S. and Politzer, Peter and Zarić, Snežana D.",
year = "2016",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3527"
}

Andrić, J. M., Misini-Ignjatović, M., Murray, J. S., Politzer, P.,& Zarić, S. D.. (2016). Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3527

Andrić JM, Misini-Ignjatović M, Murray JS, Politzer P, Zarić SD. Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200. in Chemphyschem. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3527 .

Andrić, Jelena M., Misini-Ignjatović, Majda, Murray, Jane S., Politzer, Peter, Zarić, Snežana D., "Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200" in Chemphyschem (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3527 .

TY  - JOUR
AU  - Andrić, Jelena M.
AU  - Misini-Ignjatović, Majda
AU  - Murray, Jane S.
AU  - Politzer, Peter
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2289
AB  - The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) and through quantum chemical calculations. Tetrahedral and octahedral complexes that were both charged and neutral were studied. A general conclusion is that hydrogen bonds between noncoordinated water and coordinated water are much stronger than those between noncoordinated waters, whereas hydrogen bonds of water molecule in tetrahedral complexes are stronger than in octahedral complexes. We examined the possibility of correlating the computed interaction energies with the most positive electrostatic potentials on the interacting hydrogen atoms prior to interaction and obtained very good correlation. This study illustrates the fact that electrostatic potentials computed for ground-state molecules, prior to interaction, can provide considerable insight into the interactions.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies
VL  - 17
IS  - 13
SP  - 2035
EP  - 2042
DO  - 10.1002/cphc.201501200
ER  - 

@article{
author = "Andrić, Jelena M. and Misini-Ignjatović, Majda and Murray, Jane S. and Politzer, Peter and Zarić, Snežana D.",
year = "2016",
abstract = "The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) and through quantum chemical calculations. Tetrahedral and octahedral complexes that were both charged and neutral were studied. A general conclusion is that hydrogen bonds between noncoordinated water and coordinated water are much stronger than those between noncoordinated waters, whereas hydrogen bonds of water molecule in tetrahedral complexes are stronger than in octahedral complexes. We examined the possibility of correlating the computed interaction energies with the most positive electrostatic potentials on the interacting hydrogen atoms prior to interaction and obtained very good correlation. This study illustrates the fact that electrostatic potentials computed for ground-state molecules, prior to interaction, can provide considerable insight into the interactions.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies",
volume = "17",
number = "13",
pages = "2035-2042",
doi = "10.1002/cphc.201501200"
}

Andrić, J. M., Misini-Ignjatović, M., Murray, J. S., Politzer, P.,& Zarić, S. D.. (2016). Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 17(13), 2035-2042.
https://doi.org/10.1002/cphc.201501200

Andrić JM, Misini-Ignjatović M, Murray JS, Politzer P, Zarić SD. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. in Chemphyschem. 2016;17(13):2035-2042.
doi:10.1002/cphc.201501200 .

Andrić, Jelena M., Misini-Ignjatović, Majda, Murray, Jane S., Politzer, Peter, Zarić, Snežana D., "Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies" in Chemphyschem, 17, no. 13 (2016):2035-2042,
https://doi.org/10.1002/cphc.201501200 . .

TY  - JOUR
AU  - Politzer, Peter
AU  - Murray, Jane S.
AU  - Janjić, Goran V.
AU  - Zarić, Snežana D.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1685
AB  - Covalently-bonded atoms of Groups IV-VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (sigma-holes) than in the intervening regions. These sigma-holes often give rise to positive electrostatic potentials through which the atom can interact attractively and highly directionally with negative sites (e.g., lone pairs, pi electrons and anions), forming noncovalent complexes. For Group VII this is called. halogen bonding. and has been widely studied both computationally and experimentally. For Groups IV-VI, it is only since 2007 that positive sigma-holes have been recognized as explaining many noncovalent interactions that have in some instances long been known experimentally. There is considerable experimental evidence for such interactions involving groups IV and VI, particularly in the form of surveys of crystal structures. However we have found less extensive evidence for Group V. Accordingly we have now conducted a survey of the Cambridge Structural Database for crystalline close contacts of trivalent nitrogen, phosphorus and arsenic with six different types of electronegative atoms in neighboring molecules. We have found numerous close contacts that fit the criteria for sigma-hole interactions. Some of these are discussed in detail; in two instances, computed molecular electrostatic potentials are presented.
PB  - Mdpi, Basel
T2  - CRYSTALS
T1  - sigma-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures
VL  - 4
IS  - 1
SP  - 12
EP  - 31
DO  - 10.3390/cryst4010012
ER  - 

@article{
author = "Politzer, Peter and Murray, Jane S. and Janjić, Goran V. and Zarić, Snežana D.",
year = "2014",
abstract = "Covalently-bonded atoms of Groups IV-VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (sigma-holes) than in the intervening regions. These sigma-holes often give rise to positive electrostatic potentials through which the atom can interact attractively and highly directionally with negative sites (e.g., lone pairs, pi electrons and anions), forming noncovalent complexes. For Group VII this is called. halogen bonding. and has been widely studied both computationally and experimentally. For Groups IV-VI, it is only since 2007 that positive sigma-holes have been recognized as explaining many noncovalent interactions that have in some instances long been known experimentally. There is considerable experimental evidence for such interactions involving groups IV and VI, particularly in the form of surveys of crystal structures. However we have found less extensive evidence for Group V. Accordingly we have now conducted a survey of the Cambridge Structural Database for crystalline close contacts of trivalent nitrogen, phosphorus and arsenic with six different types of electronegative atoms in neighboring molecules. We have found numerous close contacts that fit the criteria for sigma-hole interactions. Some of these are discussed in detail; in two instances, computed molecular electrostatic potentials are presented.",
publisher = "Mdpi, Basel",
journal = "CRYSTALS",
title = "sigma-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures",
volume = "4",
number = "1",
pages = "12-31",
doi = "10.3390/cryst4010012"
}

Politzer, P., Murray, J. S., Janjić, G. V.,& Zarić, S. D.. (2014). sigma-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures. in CRYSTALS
Mdpi, Basel., 4(1), 12-31.
https://doi.org/10.3390/cryst4010012

Politzer P, Murray JS, Janjić GV, Zarić SD. sigma-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures. in CRYSTALS. 2014;4(1):12-31.
doi:10.3390/cryst4010012 .

Politzer, Peter, Murray, Jane S., Janjić, Goran V., Zarić, Snežana D., "sigma-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures" in CRYSTALS, 4, no. 1 (2014):12-31,
https://doi.org/10.3390/cryst4010012 . .