Ground States of Molecules. 33. MINDO/3 Calculations of NMR Coupling Constants.

摘要

MINDO/3 calculations of NMR coupling constants, using finite perturbation theory, for couplings between carbon, hydrogen, and nitrogen are in fair agreement with experiment but somewhat inferior to INDO. The orbital densities calculated by a nonlinear least-squares procedure are close to their theoretical values. (Author)