Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies
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2016
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Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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 intera...ctions.
Ključne reči:
density functional calculations / electrostatic interactions / hydrogen bonds / metal complexes / water chemistryIzvor:
Chemphyschem, 2016, 17, 13, 2035-2042Izdavač:
- Wiley-V C H Verlag Gmbh, Weinheim
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar Foundation for Education, Science, and Community Development
Napomena:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3527
DOI: 10.1002/cphc.201501200
ISSN: 1439-4235
PubMed: 26989883
WoS: 000381182700013
Scopus: 2-s2.0-84978035676
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - 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 . .