摘要
采用ＰＭ３法对丙醛异构化成丙烯醇进行了研究，得到了互变异构反应过渡态的几何构型．从理论上论证了这一异构化的机理．
For isomerism of propionaldehyde and propenol, the structure of transition state have been optimiud, and the reaction pathway have been investigated by PM3 method in MOPAC6.0 code. Their reaction mecharism have been shown by PM3 calculation.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
1998年第1期80-82,共3页
Journal of Sichuan Normal University（Natural Science）
关键词
丙醛
异构化
过渡态
量子化学
Propionaldehyde, Isomerism, PM3 method, Transition state
