【摘要】 采用量子化学UMP2方法,在6-311G**基组水平上对自由基SiH3与HNCO的反应机理进行了研究,全参数优化了反应过程中的反应物、中间体、过渡态和产物,通过频率分析和内禀反应坐标(IRC)确定了中间体和过渡态.计算结果表明SiH3自由基与HNCO的反应有三条可能的反应通道,其中反应通道SiH3+HN-CO→IM2或IM3→TS2→P2(SiH3NH+CO)反应势垒最低,为主反应通道.更多还原

【Abstract】 Ab initio UMP2 method was used to study the reaction mechanism of SiH3 radical with HNCO.The geometric configurations of reactants,products,intermediates and transition states were optimized at UMP2 /6-311G leve1.The intermediates and transition states were confirmed by the results of vibrational analysis and the Intrinsic Reaction Coordinates(IRC)calculation. The results indicate that the reaction of SiH3 radical with HNCO has three channels,among which the reaction SiH3+ HNCO→IM2(IM3)→TS2→P2(SiH3NH+CO) was the main pathway with the lowest activation energy.更多还原