COMPLEXES AND CLUSTERS OF WATER, THIONYL CHLORIDE AND PRODUCTS OF ITS HYDROLYSIS IN A GAS PHASE. THERMODYNAMIC CHARACTERISTICS
https://doi.org/ 10.21285/2227-2925-2017-7-1-39-48
Abstract
Parameters of formation reactions of complexes and water clusters, thionyl chloride and its hydrolysis products in a gas phase were investigated by methods of quantum and chemical simulation B3LYP/6-311++G(2d,2р), MP2/aug-cc-pVTZ and G4. Structural and thermodynamic characteristics of such complexes as H2O(H2O)n,n=1-5,7, SOCl2(H2O)n, H+(H2O)n, OH-(H2O)n, Cl-(H2O)n, SOCl+(H2O)n, (SOCl2(H2O)n)-, SOCl(OH)(H2O)n, n=1-4; HCl(H2O)n, n=1-5 were determined. Various variants of formation and decomposition of these particles were considered. It was found that we should consider reactions of neutral clusters (H2O)n and SOCl2(H2O)n as the most probable channels of hydrolysis.
About the Authors
M. A. Zasovskaya
Ukhta State Technical University
Russian Federation
Russian Federation
S. K. Ignatov
N.I. Lobachevsky State University of Nizhny Novgorod
Russian Federation
Russian Federation
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Review
For citations:
Zasovskaya M.A., Ignatov S.K. COMPLEXES AND CLUSTERS OF WATER, THIONYL CHLORIDE AND PRODUCTS OF ITS HYDROLYSIS IN A GAS PHASE. THERMODYNAMIC CHARACTERISTICS. Proceedings of Universities. Applied Chemistry and Biotechnology. 2017;7(1):39-48. (In Russ.) https://doi.org/ 10.21285/2227-2925-2017-7-1-39-48
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