氮,氮双中心三电子键的分子力学力参数研究

摘要

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.