高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (11): 1781.

• 研究快报 • 上一篇    下一篇

原子-键电负性均衡方法中的σπ模型及应用

杨忠志1, 丛尧2, 王长生2   

  1. 1. 辽宁师范大学化学系, 大连 116029;
    2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:1999-05-31 出版日期:1999-11-24 发布日期:1999-11-24
  • 通讯作者: 杨忠志,男,57岁,教授,博士生导师.
  • 作者简介:杨忠志,男,57岁,教授,博士生导师.
  • 基金资助:

    国家自然科学基金

σπ Model in the Atom-bond Electronegativity Equalization Method and Its Applications

YANG Zhong-Zhi1, CONG Yao2, WANG Chang-Sheng2   

  1. 1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China;
    2. Institute of Theoretical Chemistry, the National Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:1999-05-31 Online:1999-11-24 Published:1999-11-24

关键词: 密度泛函理论, 电负性均衡, 电荷分布, 双键, 区位选择性

Abstract: Based on density functional theory and electronegativity equalization principle, a σπ model, which considers the structure of double bond for the first time, is developed. In this model the double bond is partitioned into one σ bond region and four π bond regions. The atom-bond electronegativity equalization method plus σπ model(ABEEM σπ ) is then proposed for the calculation of charge distribution and charge polarization in large molecules. It has been shown that the results of charge distribution in large molecules obtained by ABEEM σπ model agree with those obtained by ab initio method very well. In addition, the model can be used to explain the region-selectivity of Diels-Alder reaction successfully. All these indicate that ABEEM σπ model is reasonable and reliable.

Key words: Density functional theory, Electronegativity equalization method, Charge distribution, Double bond, Region-selectivity

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