MBOHO CALCULATIONS OF CARBON-NITROGEN NUCLEAR SPIN-SPIN COUPLING-CONSTANTS

The novel generalized correlation of the nuclear spin-spin coupling co nstants with the atomic hybrids and net charges was employed to give t wo new relationships for calculating the carbon-nitrogen coupling cons tants by use of the maximum bond order hybrid orbital (MBOHO) procedur e together with the simple CNDO/2 calculation. The calculated coupling constants of carbon-nitrogen single and triple bonds are all in good agreement with the experimental data, which shows that the new relatio nships obtained are satisfactory for calculation of carbon-nitrogen co upling constants.