高等学校化学学报

高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (11): 1014.

• 研究论文 • 上一篇    下一篇

环己酮α键断裂生成烯酮的光化学反应历程的理论研究

于恒泰1, Sevin.Alain2   

  1. 1. 吉林大学理论化学研究所;
    2. 法国巴黎居里大学理论有机化学研究室
  • 收稿日期:1984-07-04 出版日期:1985-11-24 发布日期:1985-11-24

A Theoretical Study of Mechanisms in the Photochemical Reactions of Forming Ketene After the α-Bond Rupture in Cyclohexanone

Yu Hengtai1, Sevin Alain2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
    2. Iahoratoire de Chimie Organique Theorique, Universit P. et M. Curie, 75230Paris France
  • Received:1984-07-04 Online:1985-11-24 Published:1985-11-24

PDF (PC)

摘要： 使用abinitioSCF+CI方法,以乙醛作模型,计算了环己酮的a键断裂后生成烯酮的各种可能途径的位能曲线和活化势垒,讨论了各种途径的可能性和重要途径的过渡态。

Abstract: ab initio SCF + CIcalculations of the potential energy surfaces and barriers in the various paths are presented for the chemical reactions of forming ketene after the α-bond rupture in cyclohexanone, using acetaldehyde as model. The possibilities of the various paths and the transition states are discussed.

TrendMD: