Abstract

Calculations in terms of the self-consistent finite perturbation theory (SCPT) and analysis of contributions of localized molecular orbitals in terms of the polarization propagator theory (CLOPPA) indicate additivity of 13C-13C coupling constants in saturated sterically strained heterocycles. Their fused derivatives, especially those containing 3rd Period elements, show considerable deviations of the calculated coupling constants from the additive values.

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