A study of the correlativity between the ab initio maximum bond order hybrid 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 correlativity between the ab initio MBOHO calculation results and the nuclear spin-spin coupling constants. The generalized relationship which involves the contributions of not only the hybrid orbitals, but also the net atomic charges has been applied with the calculated s-character of the MBOHOs including only the valence atomic orbitals and the net atomic charges to obtain concrete relationships for calculation of the nuclear spin-spin coupling constants of various CH, CC, CN and CF bonds. The coupling constants evaluated by use of these concrete relationships are in good agreement with the experimental data, which shows that the ab initio MBOHO procedure and the generalized relationship including also the net atomic charges are feasible for elucidating the nuclear spin-spin coupling constants between the directly bonded atoms.