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 . .