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研究论文

一个方酸内翁盐衍生物合成机理的理论研究

李来才;任译;谢明贵;刘玉明;田安民   

  1. 四川师范大学化学系.成都(610066);四川联合大学化学系.成都(610064)
  • 发布日期:1999-01-15

A theoretical study on the reaction mechanism of a squarylium derivative

Li Laicai;Ren Yi;Xie Minggui;Liu Yuming;Tian Anmin   

  1. Sichuan Normal Univ, Dept Chem Eng.Chengdu(610066);Sichuan Union Univ, Dept Chem.Chengdu(610064)
  • Published:1999-01-15

用PM3方法对新近合成的一个方酸内翁盐衍生物:2-(N,N-二羟乙基)胺基-4-二甲胺苯基方酸内翁盐的微观反应机理进行了研究。计算结果表明:以(N,N-二羟乙基)胺基负离子,二甲胺与方酸制备方酸内翁盐有邻位和对位两种产物,且对位更易生成。同时,还探讨了提高光致材料(对位有荧光效应)产率的可能方法。

关键词: 反应机理, 内翁盐

PM3 method has been used to study the reaction mechanism of a newly synthesized squarylium derivative, 2-(N, N-dihydroxyethyl) amino-4- dimethyaminophenyl squarylium and to optimize the structures of reactant, products and transition states. Calculation results have shown that the reaction with (N, N-dihydroxyethyl) amino, dimethyaminophenyl and squary produces ortho-product and para-product, and that para-product is easier to form.

Key words: REACTION MECHANISM, YLIDE

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