Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (11): 1036-1039.doi: 10.3866/PKU.WHXB19951115

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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
  • Contact: Deng Ke-Jian

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