Theoretical study on the unusual effect of phenyl substituent on second-order hyperpolarizability
Abstract
The second-order hyperpolarizability (βx) of 2-[cyano(methoxycarbonyl)methylene]-4-phenyl-1,3-dithiole (1) is found theoretically to decrease sharply when the phenyl group is orientated at an angle of around 30° to the plane of the dithiole ring.