Maximum Overlap Symmetry Molecular Orbital Calculation Under INDO Approximation * Ⅱ Application to Calcutation of the Nuclear Spin Spin Coupling Constants of C H and C C Bonds
Ye Shiyong (Institute of Organic Chemistry, Anhui Normal University, 241000, Wuhu, Anhui, PRC)
By using of the density matrix and the net atomic charges obtained from calculation procedure of the maximum overlap symmetry molecular orbital (MOSMO) method under INDO approximation presented in previous paper, the maximum bond order hybrid orbital(MBOHO) procedure has been performed. Further, the correlativity between the MBOHO calculation results and the nuclear spin spin coupling constants of C H and C C has been obtained and the coupling constants evaluated by use of the concrete relationships are in good agreement with the experimental data. Thus, it further illustrate that MOSMO method under INDO approximation is reasonable.
【CateGory Index】： O561