物理化学学报 >> 1995, Vol. 11 >> Issue (11): 1036-1039.doi: 10.3866/PKU.WHXB19951115

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氮、氮双中心三电子键的分子力学力参数研究

邓克俭,沈睿漫,蓝艺灵,韩世纲   

  1. 中南民族学院化学系，武汉 430073|西安交通大学化工系，西安 710049
  • 收稿日期:1994-12-12 修回日期:1995-03-06 发布日期:1995-11-15
  • 通讯作者:

Force Field Parameterization of N,N' Two-center Three Electrons Bond in Molecular Mechanics

Deng Ke-Jian,Shen Rui-Man,Lan Yi-Ling,Han Shi-Gang   

  1. Department of Chemistry,South-Central Institute for Nationalities,Wuhan 430073|Department of Chemical Technology,Xi'an Jiaotong University,Xi'an 710049
  • Received:1994-12-12 Revised:1995-03-06 Published:1995-11-15
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关键词: MM2, MNDO;双中心三电子键, 立场参数

Abstract:

A set of force field parameters for the radical cation of diazabicycle alkane are derived by "substracting" nonbonded molecular mechanics energies (MM2 method) from corresponding molecular orbital energies (MNDO method) using a model compound containing the chemical structure to be parameterized. A general discussion of the N, N’ two-center three electrones bond in radical cations. The results are satisfactory.

Key words: MM2, MNDO, Two-center three electrons bond, Force field parameter