Studies on the Synthesis, Growth, Crystal Structure, and Nonlinear Optical Properties of a Novel Nonlinear Optical Crystal: l -Argininium-4-nitro Phenolate Monohydrate (LARP)

This report presents the synthesis, growth, crystal structure determination, and hyperpolarizability studies of l -argininium-4-nitro phenolate monohydrate (LARP) single crystals for the first time in the literature. Density functional theory at the B3LYP/HF6-31G (d,p) level has been used to compute the first-order hyperpolarizabilty of LARP. The second harmonic generation efficiency of the title compound is very high. Planar molecular structure and better conditions for electron conjugation and charge transfer result in larger values of β for this title crystal.