부산대학교 도서관

Dimethyldichlorosilane is the most important monomer in the synthesis of widely used organosilicon materials. A vast number of silicone by-products are produced during the industrial synthesis of dimethyldichlorosilane. Disproportionation reaction can effectively utilize methyltrichlorosilane and trimethylchlorosilane to prepare dimethyldichlorosilane. The DFT theory and the M06-2X/def2-TZVP hybridization functional approach were used in this study to investigate the mechanism of the NH2-MIL-53(Al)-catalyzed disproportionation process before and the after AlCl3 modification. The findings demonstrate that the catalytic activity of modified AlCl3/NH2-MIL-53(Al) is superior to that of NH2-MIL-53(Al), and the results of frequency vibration, IRC analysis, bond level analysis, and electronic fixed-domain state analysis are all in agreement with the reaction mechanism. For the disproportionation-based production of dimethyldichlorosilanes, new catalyst selection options are available.