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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (6): 941-945. 上一篇    下一篇

研究论文

1－甲氧基－1－锂乙烯的结构及其分解反应的DFT研究

刘奉岭;陶景聪;王海燕;于淑媛   

  1. 山东师范大学化学系
  • 发布日期:2003-06-15

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

Liu Fengling;Tao Jingcong;Wang Haiyan;Yu Shuyuan   

  1. Department of Chemistry, Shandong Normal University
  • Published:2003-06-15

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被引次数

1

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。

关键词: 锂化合物, 乙烯 P, 分解, 过渡态理论, 稳定性

Structures and stability of 1-methoxy-l-lithioethene H_2C=CLiOCH_3 have been determined by using DFT method at B3LYP/6-3lG(d,p) level. H_2C=CLiOCH_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_2C = CLiOCH_3 at different temperatures have been calculated. The average life of H_2C = CLiOCH_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_2C = CLiOCH_3 at different temperatures.

Key words: LITHIUM COMPOUNDS, ETHYLENE P, DECOMPOSITION, TRANSITION STATE THEORY, STABILITY

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