Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (10): 952-955. Previous Articles     Next Articles

Original Articles

1, 2-丙二醇酸性条件下反应机理的量子化学研究

李来才;唐作华;田安民;鄢国森   

  1. 四川师范大学化学系;四川大学化学系
  • 发布日期:1997-10-15

Quantum study on the acid-catalyzed rearrangement reaction of 1, 2-propleneglycol

LI LAICAI;TANG ZUOHUA;TIAN ANMIN;YAN GUOSEN   

  • Published:1997-10-15

MNDO method has been employed to study the reaction pathway and to optimize the structures of reactant, product and transition state of the acid-catalyzed rearrangement reaction of 1, 2-propleneglycol. Propionic aldehyde was found to be the major product with small amount of by-product, acetone.

Key words: REACTION MECHANISM, REARRANGEMENT REACTION, AB INITIO CALCULATION, PROPANEDIOL, TRANSITION STATE

CLC Number: