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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1995年第11期1036-1039,共4页
Acta Physico-Chimica Sinica
