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摘要
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 (3df, 2pd) basis set has been used to calculate the reaction mechanism of disproportionation for producing dimethyldichlorosilane by catalysts (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 , respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of 4T cluster is the best. @@@ SYNOPSIS The disproportionation of methyltrichlorosilane and trimethylchlorosilane, catalyzed by 3T cluster /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 is the best. PICTOGRAM.
