title: Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies.
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.
authors.affiliation: Innovation Center of the Department of Chemistry, Studentski trg 12-16, 11000, Belgrade, Serbia.
authors.forename: Jelena M
authors.initials: JM
authors.lastname: Andrić
authors.affiliation: Department of Chemistry, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia.
authors.forename: Majda Z
authors.initials: MZ
authors.lastname: Misini-Ignjatović
authors.affiliation: Department of Chemistry, University of New Orleans, New Orleans, LA, 71048, USA.
authors.forename: Jane S
authors.initials: JS
authors.lastname: Murray
authors.affiliation: Department of Chemistry, University of New Orleans, New Orleans, LA, 71048, USA.
authors.forename: Peter
authors.initials: P
authors.lastname: Politzer
authors.affiliation: Department of Chemistry, Texas A & M University at Qatar, P.O. Box 23874, Doha, Qatar. snezana.zaric@qatar.tamu.edu.|Department of Chemistry, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia. snezana.zaric@qatar.tamu.edu.
authors.forename: Snežana D
authors.initials: SD
authors.lastname: Zarić
keywords: density functional calculations; electrostatic interactions; hydrogen bonds; metal complexes; water chemistry