Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core-shell catalyst

Dimethyldichlorosilane has been one of the most widely used monomers in the organic silicon industry chain, which can be synthesised through the methylchlorosilanes disproportionation reaction with the interchange of functional groups. In this research, the disproportionation mechanism catalysed by ZSM-5(3T)@MIL-53(Al) and AlCl3/ZSM-5(3 T)@MIL-53(Al) core- shell catalysts were studied by using the hybrid functional method on the level of M06-2X/Def2-TZVP. The results showed that the two catalysts possessed different catalytic effect assigning to their different acidic active structures. The surface activity of ZSM-5(3 T)@MIL-53(Al) core- shell catalyst modified by AlCl3 transformed to Lewis acid center of Al- Cl bond with better disproportionation activity than before modification. Energy, frequency vibration and IRC calculations, bond level, ELF and LOL analyses were used to verify the reaction mechanism proposed in this manuscript. [Graphics] .