摘要
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.
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第8期742-746,共5页
Acta Chimica Sinica
