高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (3): 450.

• 论文 • 上一篇    下一篇

1,3-方酸衍生物亲电作用的理论研究

杨明理, 孙泽民, 鄢国森   

  1. 四川联合大学化学系, 成都 610064
  • 收稿日期:1998-04-28 出版日期:1999-03-24 发布日期:1999-03-24
  • 通讯作者: 孙泽民
  • 作者简介:杨明理,男,31岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29706115)资助课题

A Theoretical Study on the Electrophilic Activities of Squaraines

YANG Ming-Li, SUN Ze-Min, YAN Guo-Sen   

  1. Department of Chemistry, Sichuan Union University, Chengdu, 610064
  • Received:1998-04-28 Online:1999-03-24 Published:1999-03-24

PDF (PC)

被引次数

13

摘要： 设计了负离子与2,4-二苯基-1,3-环丁烯二酮(Sq)的作用模型,用AM1方法研究了F-,Cl-,Br-,O2-,S2-等负离子与Sq的相互作用.结果表明,负离子对体系具有稳定化作用,离子电荷、离子极化性和取代基效应等对亲电作用有显著的影响.

关键词: 方酸衍生物, 亲电作用, AM1方法

Abstract: On the basis of AM1 method, the interactions between the squaraines and the anions, such as F-, Cl-, Br-, O2-, S2-, etc., have been studied by means of the proposed modeLIN which the anion approaches vertically the center of the four-membered rings of the squaraine. The calculated results suggest that the squaraines are characterized by the particular electron-defect rings and tend to act upon the electron-rich anions. The strength of these action is related to the charges and polarizabilities of the anions and is improved by the introduction of electron with drawing groups.

Key words: Squaraines, Electrophilic activities, AM1 method

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