关键词: 硅杂环化合物, 环丙烯P, 异构化反应, 从头计算法, 氢, 迁移, 三员杂环化合物, 过渡态, 剖面, 势能

The isomerization of singlet silacyclopropene has been studied by using MP2 method of quantum chemistry with 6-31G(d) basis set. The transition state for this reaction has been found to be a 3-membered ring, and the intrinsic reaction coordinate (IRC) calculation has been performed. The barrier height is 276.67kJ·mol^-^1 and the released energy is 41.40kJ·mol^-^1. The relative structure data of the reactant, the transition state and the product are given.

Key words: SILICON HETEROCYCLICS COMPOUNDS, CYCLOPROPENE P, ISOMERIZATION REACTION, AB INITIO CALCULATION, HYDROGEN, MIGRATION, THREEMEMBER HETEROCYCLICS COMPOUNDS, TRANSITION STATE, PROFILES, POTENTIAL ENERGY