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