Analysis of the large hyperpolarizabilities of push-pull quinonoid molecules

Abstract

Donor-acceptor substituted quinonoid molecules have been investigated very little in connection with nonlinear optical (NLO) applications. We present a theoretical analysis of the hyperpolarizability, β, of a model push-pull quinonoid molecule as a function of the quinonoid-benzenoid character (QBC). β is found to be quite large at all geometries except the quinonoid extreme; it results from appreciable contributions from a large number of excited states. © 1995 American Chemical Society.