高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (8): 1187.

• 论文 • 上一篇    下一篇

对取代苯Ph一X(X＝F,OH,NH2)的价键理论研究

莫亦荣, 吴玮, 张乾二   

  1. 厦门大学化学系, 厦门, 361005
  • 收稿日期:1993-09-14 出版日期:1994-08-24 发布日期:1994-08-24
  • 通讯作者: 莫亦荣,男,29岁,博士,讲师.
  • 作者简介:莫亦荣,男,29岁,博士,讲师.
  • 基金资助:

    国家攀登计划;国家自然科学基金

Valence Bond Studies of Several Substituted Benzenes Ph--X(X=F,OH,NH2)

MO Yi-Rong, WU Wei, ZHANG Qian-Er   

  1. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1993-09-14 Online:1994-08-24 Published:1994-08-24

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摘要： 采用键表酉群方法对C6H5F、C6H5OH和C6H5NH2中的电子离域现象进行了计算和分析,讨论了取代苯的价键描述特性,并计算了取代基的π电子离域能。结果表明离子结构成分与离域能有直接关系,即离子成分越多,电子离域能越大。

关键词: 键表酉群方法, 价键理论, 从头算, 取代苯

Abstract: Bonded tableau unitary group approach (BTUGA)is applied to calculating and analyzing the phenomenon of electron delocalization in three substituted benzenes, C6H5F, C6H5OH and C6H5NH2.Discussions to the valence bond descriptions of the above systems are presented, and the delocalization energies of the substituted groups are also calculated.The results show that there is a direct relationship between the percentage of the ionic structural weights and the delocalization energy, namely the more the ionic structural weights, the bigger the electron delocalization energy from the substituted group to the benzene..

Key words: Bonded tableau unitary group approach, Valence bond theory, Ab initio, Substituted benzene

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