A computational study of the non-linear optical properties in π-σ-π coupled donor-acceptor organic molecules

Abstract

First hyperpolarizabilities (β) are calculated using semi-empirical molecular orbital methods for some organic molecules containing π-electron-donor (D) and π-electron acceptors (A), and separated by saturated σ-bonds. Intramolecular charge transfer between D and A is observed and the molecules show large β. These molecules are predicted to have more transparency in the region of interest for frequency doubling applications. This study suggests that these saturated bridges in general may have potential applications in the

development of non-linear optical materials.