CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5

Dichlorodimethylsilane is the most important raw material for the preparation of organic silicon materials. Currently, the preparation of dichlorodimethylsilane is mainly based on disproportionation method. This method can turn wastes (by-products) into treasures but the mechanism is still indeterminate. In this study, MP2/6-311++G (3df, 2pd) basis set was used to study the mechanism of the disproportionation for producing dichlorodimethylsilane. Dichlorodimethylsilane is catalyzed by 24T cluster AlCl3/ZSM-5 catalyst and modified by (AlCl2)+, and (BCl2)+. The calculation results show that the rate-determining step is the reaction of the catalyst with trimethylchlorosilane . The activation energy of the rate-determining step of main reaction is: 393.83, 427.73, and 527.61 kJ mol-1, respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of unmodified AlCl3/ZSM-5 is better.