高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (5): 634.

• 研究论文 • 上一篇    下一篇

应用分子力学、分子图形学以及量子化学方法研究有机试剂结构及作用机理(Ⅱ)——吡啶偶氮试剂与金属离子螯合的GP理论

赖城明1, 牛树强1, 张东瑞2, 林少凡2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 南开大学中心实验室
  • 收稿日期:1991-12-31 修回日期:1992-12-30 出版日期:1993-05-24 发布日期:1993-05-24
  • 通讯作者: 赖城明

Applying Molecular Mechanics, Molecular Graphics and Quantum Chemical Method to Study of Structure and Mechanism of Organic Reagent (Ⅱ)——GP Theory for Reaction Between Pyridyl Azo Organic Reagent and Metallic Ion

LAI Cheng-Ming1, NIU Shu-Qiang1, ZHANG Dong-Rui2, LIN Shao-Fan2   

  1. 1. Departmenl of Chemistry, Nankai University, Tianjin, 300071;
    2. Central Laboratory, Nankai University, Tianjin, 300071
  • Received:1991-12-31 Revised:1992-12-30 Online:1993-05-24 Published:1993-05-24

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摘要： 本文首先应用MMX分子力学方法讨论了一系列吡啶偶氮试剂的构象特征;用MINDO/3方法计算了各分子的基态性质;应用广义微扰理论研究了试剂分子与金属离子的螯合机制,指出此二者相互作用可为电荷或轨道控制反应,因而呈现出不同的配位位置。还讨论了轨道电负性、微扰作用及形成多元络合物的意义。从分子静电势图进一步印证了所述结论的合理性。

关键词: 有机试剂, 作用机理, GP理论

Abstract: In this paper, we have studied the mechanism of reaction between pyridyl azo organic reagents and metallic ions by means of GP Theory.It has been found that the reaction may be the charge control or orbital control, so there are two different coordinate positions.

Key words: Organic reagent, Action mechanism, GP theory

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