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COMPLEXES AND CLUSTERS OF WATER, THIONYL CHLORIDE AND PRODUCTS OF ITS HYDROLYSIS IN A GAS PHASE. THERMODYNAMIC CHARACTERISTICS
Authors: M.A. Zasovskaya, S.K. Ignatov
Number of views: 326
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