The combined Lewis acid Me 3 SiBr/InCl 3 shows unique performance in multireactions. The topology and catalytic properties of Me 3 SiBr/InCl 3 were investigated by DFT method for clarifying the nature of chemical bonds and interactions. Quantum theory of atoms in molecules (QTAIM) analysis showed that the interaction between Me 3 Si-halide and In-trihalide mainly belongs to the closed-shell interaction. Natural bond order of Br─In is 0.610 in INT_0 while natural bond order of Cl─In in INT_1 is only 0.081 at SMD-ωB97XD/def2-SVP level. The coupling reaction mechanism of alcohol and allyltrimethylsilane catalyzed by the complex of Me 3 SiBr/InCl 3 was investigated with DFT method. The combined Lewis acid activates the hydroxyl group by strong coordination to silicone center, which leads to the generation of carbocation. Me 3 Si + moiety from the combined Lewis acid is consumed and converts into the side product Me 3 SiOSiMe 3 . Furthermore, the reactant allyltrimethylsilane is introduced into the system to bring out the final product, and the complex Me 3 SiBr/InCl 3 is reproduced at the same time. The combined Lewis acid Me 3 SiBr/InCl 3 not only works as the catalyst for the reaction but also involves in the generation of side product.
- combined Lewis acid
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry