New strategies for new organic molecules with large second order hyperpolarizabilities

Abstract

Using data from computed observables of vibrational spectroscopy (frequency, infrared, Raman and hyper Raman intensities) we derive structural criteria necessary to design new organic conjugated molecules with enhanced non linear optical responses. In this work, in particular, we focus on second order hyperpolarizability (γ) and extract from our analysis the structural requirements necessary to reach large negative γ values.