Abstract
Organosilicon material is widely used because of its dual structure. Dimethyldichlorosilane is the largest and most versatile of organic silicon monomer. In this article, MP2/6-311 $$++\hbox {G}$$ (3df, 2pd) basis set has been used to calculate the reaction mechanism of disproportionation for producing dimethyldichlorosilane by catalysts $$\hbox {AlCl}_{3}/\hbox {ZSM-5}$$ (3T, 4T, 6T). The results show that the activation energies (3T, 4T, 6T) of the rate-determining step of the main reaction are: 100.3, 110.6 and $$113.1~\hbox {kJ}~\hbox {mol}^{-1}$$ , respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of 4T cluster $$\hbox {AlCl}_{3}/\hbox {ZSM-5}$$ is the best. SYNOPSIS The disproportionation of methyltrichlorosilane and trimethylchlorosilane, catalyzed by 3T cluster $$\hbox {AlCl}_{3}$$ /ZSM-5 (Cat.4T and Cat.6T are same as Cat.3T). It has been studied theoretically. The results suggest that the catalytic effect of 4T cluster $$\hbox {AlCl}_{3}/\hbox {ZSM-5}$$ is the best. PICTOGRAM
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