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Citation: Deng Ke-Jian, Shen Rui-Man, Lan Yi-Ling, Han Shi-Gang. Force Field Parameterization of N,N' Two-center Three Electrons Bond in Molecular Mechanics[J]. Acta Physico-Chimica Sinica, ;1995, 11(11): 1036-1039. doi: 10.3866/PKU.WHXB19951115 shu

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

1.
Department of Chemistry,South-Central Institute for Nationalities,Wuhan 430073

Received Date: 12 December 1994
Available Online: 15 November 1995

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.
- MM2,
- MNDO,
- Two-center three electrons bond
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