13C-13C Spin-Spin Coupling Constants in Structural Studies: XXXIV. Nonempirical Calculations: Small Heterocycles

An ab initio calculation was carried out for ^{1 3}C-^{1 3}C spin-spin coupling constants in a series of saturated three- and four-membered heterocycles within a framework of second order perturbation theory using an approximation of second order polarization propagator. The accounting for electron correlation effects and the use of correlation-consistent basis sets with addition of functions allowing for internal correlation and of dense functions on nuclei permitted to obtain good quantitative agreement with experimental data.