Hydrolysis of tetrafluorosilane under neutral conditions: a quantum chemical studyстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A density functional quantum chemical study of the first step of SiF4 hydrolysis under neutral conditions in the presence of one or two H2O molecules was carried out. The reaction is endothermic and can follow three different pathways that involve the formation of penta-coordinated (pathway A) and hexacoordinated (pathways B and C) intermediates and transition states as the key steps. Pathway B is the most energetically favorable. All three pathways of the hydrolysis reaction lead to a product with formal retention of the configuration of substituents at the silicon atom.