Vibrational spectroscopic investigation and DFT computation of nonlinear optical crystal L-Glutaminium 4-methylbenzenesulfonate

Abstract

A nonlinear organic crystal, L-Glutaminium 4-methylbenzenesulfonate was synthesized by slow evaporation crystal growth technique. Theoretical as well as experimental FT-IR, FT-Raman and UV–vis spectra were analyzed and the formation of crystal was confirmed using powder X-ray diffraction study. The existence of intramolecular donor-acceptor interactions through N–H⋯O hydrogen bonds were confirmed with vibrational spectroscopic and natural bond orbital methods. The photoluminescence spectrum was recorded and analyzed. Kurtz and Perry powder technique was employed to detect the second harmonic generation of the grown crystal. Moreover, molecular electrostatic potential and Mullikan charge distribution were studied for identifying the most reactive sites of the compound.