Computational and experimental studies on third-order optical nonlinearities of novel D-π-A-π-A type chalcone derivatives: (1E,4E)-1-(4-substituted)-5-phenylpenta-1,4-dien-3-one

Abstract

We report the theoretical and experimental investigations of structure–property relationships for [Formula: see text] at the wavelength of 800[Formula: see text]nm in three D-[Formula: see text]-A-[Formula: see text]-A type chalcone derivatives. Theoretically, the second hyperpolarizability [Formula: see text] at the wavelength of 800[Formula: see text]nm is numerically computed from the combination of density functional theory and semi-empirical method. Experimentally, we synthesize these three chalcone derivatives and investigate their nonlinear optical (NLO) properties using the femtosecond-pulsed [Formula: see text]-scan measurements at 800[Formula: see text]nm. It is shown that the dependence of the measured [Formula: see text] on the molecular structure has a trend, consistent with that of computational [Formula: see text]. These results indicate that the enhancement of the NLO response can be realized by design of the electron donating strength in the D-[Formula: see text]-A-[Formula: see text]-A type molecule.