Study on the Mechanism of Methylchlorosilanes Disproportionation Catalyzed by AlCl3/(AlCl2)--Al2O3

摘要

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)--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)--Al2O3 (Z = 1) is the best.