1－甲氧基－1－锂乙烯的结构及其分解反应的DFT研究

用量子化学中的密度泛函DFT方法，在B3LYP／631G（d,p）水平上研究了－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-钾乙 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，根据平均寿命τ讨 论这类物质的稳定性问题。

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

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.