Acta Chimica Sinica ›› 1998, Vol. 56 ›› Issue (8): 742-746. Previous Articles     Next Articles

Original Articles

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

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

CLC Number: