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Thermodynamics of the Formation of Complexes and the Hydrogen Bonds between Oxyanions and Water

  • CHEMICAL THERMODYNAMICS AND THERMOCHEMISTRY
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Abstract

The most stable structures of 32 complexes containing oxyanions with HOH···A− are optimized according to density functional theory M06-2X with basis set 6-311++G(d,p). Thermodynamic characteristics of the formation of complexes are calculated with allowance for the basic superposition error (BSSE), and correlations with the enthalpy of formation of ion-molecular hydrogen bonds (ΔHIog) (Johansen’s formula) are found. The contribution from enthalpy ΔHIog to the enthalpy of formation of HOH···A− complexes changes in the range of 12 to 54%. Molecular graphs of complexes are calculated according to QTAIM and the densities of the full energy of electrons at critical point (3, −1) of O–H···O bonds are analyzed. As the values of ΔHIog grow in the range of 28.0 to 58.4 kJ/mol, the contribution from the covalent constituent to the formation of O–H···O bonds increases as a result of stronger polarization interaction between anions and water molecules.

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ACKNOWLEDGMENTS

This work was supported by the RF Ministry of Education and Science, project no. 16.1969.2017/4.6.

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  1. Ufa State Aviation Technical University, 450077, Ufa, 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 by A. Bannov

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Mikhailov, G.P. Thermodynamics of the Formation of Complexes and the Hydrogen Bonds between Oxyanions and Water. Russ. J. Phys. Chem. 92, 1861–1864 (2018). https://doi.org/10.1134/S0036024418100199

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