A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings

Abstract

The through‐space transmission of 19F‐19F couplings is analyzed in a model compound employing inner projections of the polarization propagator, at the RPA and monoexcited CI levels, using an INDO ground state wave function. The emphasis of this work is (1) to study the dependence of the through‐space transmitted component of such couplings on the interatomic F‐F distance, and (2) to obtain an intuitive, although rigorous, model to describe the through‐space transmission that could be used as a complementary tool in experimental measurements. In the first case an exponential decay is found and experimental data for different compounds are found to fit this curve fairly well. In the second cas..