Study on the Mechanism of Methylchlorosilanes Disproportionation Catalyzed by AlCl3/(AlCl2)\(_{Z}^{{Z + }}\)-γ-Al2O3

Abstract

Dimethyldichlorosilane is the most versatile of organosilicon monomers and is produced in large quantites. In this paper, MP2/6-311++G (3df, 2pd) basis set has been used to calculate the reaction mechanism of disproportionation for producing dimethyldichlorosilane by catalyst AlCl₃/(AlCl₂)\(_{Z}^{{Z + }}\)-γ-Al₂O₃ (Z = 0–2). The activation energy (Z = 0–2) of the rate-determining step of main reaction is: 73.00, 60.26, and 66.39 kJ mol^–1. By comparing the activation energy and reaction heat, it is found that the catalytic effect of AlCl₃/(AlCl₂)\(_{Z}^{{Z + }}\)-γ-Al₂O₃ (Z = 1) is the best.