Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method

Abstract

An ab initio version of the inner projections of the polarization propagator (IPPP) method to separate different transmission components of nuclear spin–spin coupling constants is presented. All four terms—Fermi contact, spin-dipolar, Paramagnetic spin-orbital, and diamagnetic spin-orbital—contributing to the interaction energy of the nuclear spins are considered and their through-space components analyzed for the 19F–1H coupling of 1-fluoro-propane with a double zeta (DZ) basis set. Results obtained qualitatively agree with experimental data.