高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (10): 1353.

• 论文 • 上一篇    下一篇

丙烯和甲苯的超共轭效应的理论研究

莫亦荣, 王南钦, 张乾二   

  1. 厦门大学化学系, 厦门, 361005
  • 收稿日期:1990-03-06 出版日期:1991-10-24 发布日期:1991-10-24
  • 通讯作者: 莫亦荣

A Theoretical Study of Hyperconjugation of Propene and Methylbenzene

Mo Yi-rong, Wang Nan-qin, Zhang Qian-er   

  1. Department of Chemistry, Xiameit University, Xiamen, 361005
  • Received:1990-03-06 Online:1991-10-24 Published:1991-10-24

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摘要： 用从头算对丙烯和甲苯2个超共轭体系进行计算,结果表明甲基上氢原子参与超共轭时,其碳氢键键长增大,氢上集居数减少,丙烯、甲苯的甲基旋转势垒为7.61及0.096kJ/mol.超共轭基作用相当于一带有孤对电子参与共轭之杂原子,超共轭体系不同构型稳定性可用[sin(θi-α)+sinα])来表征。

关键词: 从头算, 超共轭, 丙烯, 甲苯, 旋转势垒

Abstract: Two hyperconjugated systems, propene and methylbenzene were studied with ab initio method. The result shows that when a methyl participates in the hyperconjugation, the TC-His lengthened and the population of His decreased. The rotation barriers of propene and methylbenzene are 7. 61 and 0. 096 kJ/mol, respectively. The hyperconjugated radical can be considered as a mixed atom with a lone electron pair.stabilities of these configurations can be characterized by.

Key words: Ab initio, Hyperconjugation, Propene, Methylbenzene, Rotation barrier

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