A Highly Efficient Organic Nonlinear Optical Donor−Acceptor Single Crystal: <scp>l</scp>-Valinium Picrate

Abstract

This report presents the growth and characterization of l-valinium picrate (LVAP) single crystals. Density functional theory at the B3LYP/ HF6-31G (d,p) level has been used to compute the first order hyperpolarizabilty of LVAP. The second harmonic generation (SHG) efficiency of the title compound is reported for the first time in the literature and is found to be very high. Planar molecular structure and better conditions for electron conjugation and charge transfer result in larger values of β for this title crystal.