RELATIONSHIP OF FREQUENCY SHIFT ν(OH) AND CHARACTERISTICS OF THE ELECTRON DENSITY DISTRIBUTION OF HYDROGEN BOND OXYANIONS WITH A WATER MOLECULE

Abstract

The optimal geometry, vibrational spectrum and wave functions of 33 oxyanion complexes HOH…A⁻ are calculated by the density functional theory method in the M06-2X/6-311++G(d, p) approximation. The QTAIM analysis of the topological characteristics of the electron density distribution at the critical point (3, –1) on the O...H bond line of oxyanions with a water molecule has been performed. The parametric dependence of the frequency shift ν(OH) has been obtained for the water molecules having H-bond with the anion, which takes into account both the local electron density, and the density of kinetic, potential and total electron energies.