A STUDY OF THE CORRELATIVITY BETWEEN THE AB-INITIO MAXIMUM BOND ORDERHYBRID ORBITAL CALCULATION RESULTS AND THE NUCLEAR SPIN-SPIN COUPLING-CONSTANTS

The ab initio maximum bond order hybrid orbital (MBOHO) procedure has been performed with an STO-3G basis set in order to study the correlat ivity between the ab initio MBOHO calculation results and the nuclear spin-spin coupling constants. The generalized relationship which invol ves the contributions of not only the hybrid orbitals, but also the ne t atomic charges has been applied with the calculated s-character of t he MBOHOs including only the valence atomic orbitals and the net atomi c charges to obtain concrete relationships for calculation of the nucl ear spin-spin coupling constants of various C-H, C-C, C-N and C-F bond s. The coupling constants evaluated by use of these concrete relations hips are in good agreement with the experimental data, which shows tha t the ab initio MBOHO procedure and the generalized relationship inclu ding also the net atomic charges are feasible for elucidating the nucl ear spin-spin coupling constants between the directly bonded atoms.