化学学报 ›› 1998, Vol. 56 ›› Issue (8): 742-746. 上一篇    下一篇

研究论文

丙烯醛光致脱羰机理的量子化学研究

李来才;黄忠平;唐作华   

  1. 四川师范大学化学系;四川大学化学系
  • 发布日期:1998-08-15

Quantum chemical study on the tautomeric mechanism of photodecarbonylation reaction of acrolein

LI LAICAI;HUANG ZHONGPING;TANG ZUOHUA   

  • Published:1998-08-15

用量子化学方法研究了丙烯醛基态和激发态的反应途径, 通过比较不同反应途径的反应势垒和中间产物构型的稳定性, 从理论上得出该反应的反应机理。

关键词: 反应机理, 丙烯醛, 量子化学, 激发态, 构型, 势垒, 基态, 脱羰基化, 过渡态, 反应途径

AM1 method has been used to study the reaction pathway of acrolein in the basis state and the excited states. Comparing different reaction barriers and intermediate-products stablity, we have deduced the mechanism theoretically.

Key words: REACTION MECHANISM, PROPENAL, QUANTUM CHEMISTRY, EXCITED STATE, CONFIGURATION, POTENTIAL BARRIER, GROUND STATE, DECARBONYLATION, TRANSITION STATE, REACTION PATH

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