Electronic structure and second-order polarizability of benzodithiapolyenals

Abstract

The electronic structure and second-order polarizability, β, are calculated at the ab initio level for two series of novel push-pull polyene molecules, benzodithiapolyenals and dithiolylidenepolyenals. The benzodithiapolyenal molecules have recently been reported to present among the largest μ.β values ever measured. The theoretical results allow for an in-depth understanding of the properties of these compounds.