Abstract
The hydrolysis reaction of (amido)dimethylchlorosilanes 1, 5, containing pentacoordinate silicon atom involved in the intramolecular coordination bond CO→Si, and the solvate complexes of 1 with water molecules 2–4 leading to silanol hydrochlorides was studied computationally at the B3LYP/6-311+G∗∗ and MP2/6-311G∗∗ levels of theory. Transition states of the hydrolysis of reactants 1–5 have a similar structure and contain a hexacoordinate silicon atom. The energy barrier of hydrolysis of pentacoordinate silicon compounds is much lower than that of their tetracoordinate analogs and is decreased with the increase of the O→Si or decrease of the SiCl bond strength in the complexes of reactants with water, and depends on the number and location of the H-bonded water molecules. On going from gas to solution the activation energy is decreased. The strength and the nature of the coordination bond CO→Si as well as of the NH⋯OH, CO⋯HO, Cl⋯HO and HO⋯HCl hydrogen bonds in the reactants and complexes of reactants and products with water is analyzed using the QTAIM and NBO methods.
Published Version
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