Calculation of the nuclear spin–spin coupling constants. IV. π-electron contributions

Abstract

The nuclear–spin coupling constants and their π-components in butadiene, hexatriene, octatetraene, and butatriene are calculated using the SOS2 method shown in the previous paper [J. Am. Chem. Soc. 103, 3652 (1981)] in order to investigate significance of π-electron transmission. It has been shown that π-electron contributions are predominant to the coupling constants between nuclei separated by three or more chemical bonds in C–C couplings, by four or more bonds in C–H ones, and by six or more bonds in H–H ones. (AIP)