SPECTROSCOPIC MARK AND QUANTUM CHEMICAL INVESTIGATION FOR PHOTONIC/BIOLOGICAL APPLICATIONS

Abstract

LGHCl - Semi-organic single crystals of L-Glutamic acid hydrochloride, optical material have been grown by the solvent evaporation route. Powder X-ray diffraction and FT-IR analysis confirmed the formation of LGHCl crystals. The optical second harmonic generation (SHG) conversion efficiency of LGHCl was determined by the Kurtz-Perry powder technique, and it is found to be 1.62 times that of potassium dihydrogen phosphate. Through the SHG dependency of average particle sizes, the relative SHG efficiency of the crystal and the phase matching characteristic of the crystal were explored. The dielectric behaviour of LGHCl single crystal as a function of temperature was examined (300–350 K). The crystal's photoconductive properties were investigated in order to determine its photocurrent and dark current responses. The Vickers microharness analysis at room temperature was used to evaluate the mechanical hardness of the generated LGHCl single crystal. Natural bond orbital (NBO) analysis was used to investigate the molecule's stability as a result of hyperconjugation and charge delocalization interaction. Furthermore, the total and partial density of states in the title compound was also determined. The obtained results indicate that the molecule is thermodynamically and optically stable, with a hyperpolarizability that is comparable to other molecules in its class.