Some self‐consistent perturbation calculations of 15N13C coupling constants

Abstract

AbstractSelf‐consistent perturbation calculations within the INDO framework are reported for 63 15N13C coupling constants. Examples are presented for which each of the contact, orbital and dipolar terms provides the dominant contribution to the observed coupling constant. In general, good agreement with the experimental data is obtained when the integral products SN2(O)SC2(O) and 〈r−3〉N〈r−3〉C take the values 14.480 au−6 and 2.446 au−6 for 1J(15N13C), and the corresponding values of 10.444 au−6 and 17.664 au−6 for 1J(15N13C). All 19 of the 1J(15N13C) couplings considered are predicted to have a negative sign.