vuzbiochemiИзвестия вузов. Прикладная химия и биотехнологияProceedings of Universities. Applied Chemistry and Biotechnology2227-29252500-1558ИРНИТУ10.21285/2227-2925-2017-7-1-39-48vuzbiochemi-6Research ArticleХИМИЧЕСКИЕ НАУКИCHEMICAL SCIENCESКОМПЛЕКСЫ И КЛАСТЕРЫ ВОДЫ, ТИОНИЛХЛОРИДА И ПРОДУКТОВ ЕГО ГИДРОЛИЗА В ГАЗОВОЙ ФАЗЕ. ТЕРМОДИНАМИЧЕСКИЕ ХАРАКТЕРИСТИКИCOMPLEXES AND CLUSTERS OF WATER, THIONYL CHLORIDE AND PRODUCTS OF ITS HYDROLYSIS IN A GAS PHASE. THERMODYNAMIC CHARACTERISTICSЗасовскаяМ. А.ZasovskayaM. A.noemail@neicon.ruИгнатовС. К.IgnatovS. K.noemail@neicon.ruУхтинский государственный технологический университетРоссияUkhta State Technical UniversityRussian FederationНижегородский государственный университет им. Н.И. ЛобачевскогоРоссияN.I. Lobachevsky State University of Nizhny NovgorodRussian Federation201723092019713948Copyright © Засовская М.А., Игнатов С.К., 20192019Засовская М.А., Игнатов С.К.Zasovskaya M.A., Ignatov S.K.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vuzbiochemi.elpub.ru/jour/article/view/6

Методами квантово-химического моделирования B3LYP/6-311++G(2d,2р), MP2/aug-cc-pVTZ и G4 были исследованы параметры реакций образования комплексов и кластеров воды, тионилхлорида и продуктов его гидролиза в газовой фазе. Были установлены структурные и термодинамические характеристики комплексов 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. Рассматривались различные варианты образования и разложения этих частиц. Было установлено, что в качестве наиболее вероятных каналов гидролиза следует рассматривать реакции нейтральных кластеров (H2O)nи SOCl2(H2O)n.

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.

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The authors declare that there are no conflicts of interest present.