EMPIRICAL-ANALYSIS OF VICINAL PROTON PROTON SPIN SPIN COUPLING-CONSTANTS FROM THE CLASSIC AND MODIFIED KARPLUS EQUATIONS IN THE GAMMA-PIPERIDONE SERIES

We present a novel approach for empirical parametrization of the Karplus equation, based on differentiation not only according to the class of compound but also according to the type of spin-spin coupling constant. In the case of gamma-piperidones, this approach allows us to satisfactorily predict all the vicinal proton-proton spin-spin coupling constants, in contrast to previously proposed modified Karplus equations.