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Relationship Between the Shift of Frequency ν(OH) and the Characteristics of the Electron Density Distribution of the Hydrogen Bond of Oxy Anions with a Water Molecule

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

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Authors and Affiliations

  1. Ufa State Aviation Technical University, 12 K. Marx Str., Ufa, 450018, Russia

    G. P. Mikhailov

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  1. G. P. Mikhailov
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Correspondence to G. P. Mikhailov.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 86, No. 4, pp. 654–657, July–August, 2019.

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Mikhailov, G.P. Relationship Between the Shift of Frequency ν(OH) and the Characteristics of the Electron Density Distribution of the Hydrogen Bond of Oxy Anions with a Water Molecule. J Appl Spectrosc 86, 705–707 (2019). https://doi.org/10.1007/s10812-019-00882-6

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  • DOI: https://doi.org/10.1007/s10812-019-00882-6

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