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Theoretical Investigation on Rearrangement Mechanism of Fluoroalkylsilane

Fluoroalkylsilanes are a kind of important carbofunctionalized silanes and applied in many fields. while the rearrangement and decomposition reactions could easily occur for these compounds under a certain high temperature or catalysis. In this work, we selected CH3H2SiCH2F as the molecular sample and investigated the mechanism of rearrangement reaction by using quantum chemical DFT methods. The results showed the rearrangement occurred via a transition state, in which the fluorine atom migrated from carbon to silicon and the hydrogen atom migrated from silicon to carbon. To understant the the process details the atomic charge distribution and electronic transfer were analyzed. And atomic vibrations spectra was discussed as well.