Study of the hyper-rayleigh scattering first hyperpolarizability of a chalcone derivative in various solvent media

Abstract

In this work we investigate the solvent media effects on the nonlinear optical properties of a chalcone derivative, (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl) prop-2-en-1-one (3MPNP), using the polarizable continuum model (PCM) at the DFT/B3LYP/6-311+G(d) level. The behavior of hyper-Rayleigh scattering first hyperpolarizability and average second hyperpolarizability is studied as a function of the dielectric constant of a solvent medium in both dynamic and static cases.