Abstract: | Standard INDO parameters are used in ‘sum-over-states’ perturbation calculations of nJ(NC) in a variety of molecular environments. Good agreement with the experimental data is, in general, obtained when the integral products SN2(o)SC2(o) and 〈r?3〉N〈r?3〉C assume the values of 35.167 a.u.?3 and 4.980 a.u.?3, respectively. For ‘pyridine-type’ nitrogen atoms the major contribution to nJ(NC) usually arises from the orbital term whereas the contact term dominates the values of nJ(NC) for ‘pyrrole-type’ and amino nitrogen atoms. |