1-甲氧基-1-锂乙烯的结构及其分解反应的DFT研究

DFT Studies on the Structures and Decomposition Reaction of 1-Methoxy-1-lithioethene

用量子化学中的密度泛函DFT方法 ,在B3LYP/6 3 1G(d ,p)水平上研究了 1 甲氧基 1 锂乙烯的结构 .结果表明 ,1 甲氧基 1 锂乙烯有 4种平衡结构 ,其中只有 1种是稳定的 .对稳定的平衡结构 ,找到了分解反应的过渡态 .在得到分解反应过渡态的基础上 ,根据Eyring过渡态理论 ,计算了不同温度下 1 甲氧基 1 锂乙烯分解反应的速率常数 ,并根据速率常数计算了其平均寿命τ 。

Structures and stability of 1 methoxy 1 lithioethene H 2CCLiOCH 3 have been determined by using DFT method at B3LYP/6 31G(d,p) level. H 2CCLiOCH 3 has four equilibrium geometries, with only one being stable, which is geometry 1. The transition state of decomposition reaction of geometry 1 has been determined and the structure of TS of this reaction has been gained. According to Eyring's classical transition state theory, the rate coefficients of the decomposition reaction of H 2CCLiOCH 3 at different temperatures have been calculated. The average life of H 2CCLiOCH 3 at different temperatures has been obtained using the rate coefficients of decomposition reaction and the stability of the carbenoid of this type has been discussed according to the average life of H 2CCLiOCH 3 at different temperatures.