X-Ray crystallographic and theoretical studies of factors affecting the ease of reduction of dioxathiadiazaheteropentalenes

Abstract

X-Ray crystal structure and molecular modelling studies have been carried out on a number of dioxathiadiazaheteropentalenes. X-Ray structure analysis did not yield any noticeable correlation between chemical structure and the reduction potential of the compounds studied. However, good correlation between electron affinity, calculated from molecular-orbital studies, and ease of reduction was found and this was used to predict the electrochemical properties of related molecules.