Synthesis, crystal growth, structural and physicochemical properties of N-methylurea benzoic acid single crystal for non-linear optical applications

Abstract

The organic single crystal of N-methylurea benzoic acid (NMUB) was synthesized and successfully grown from a slow evaporation solution growth technique for the first time in literature. The structure of the NMUB single crystal was analyzed by Single crystal X-ray diffraction (SCXRD); the crystallization of the NMUB crystal was a monoclinic crystal system with the space group P21/c. The crystal structure was combined by the carboxylic groups of H- atoms in benzoic acid with protonated N-methylurea anions. The FTIR and 1H, 13C NMR chemical shifts were analyzed by distinct vibrational groups and molecular structures. The PXRD ascertains the grown crystal crystallographic planes and crystalline nature. The Hirshfeld surfaces analysis determines the theoretical inter and intra-molecular interaction with the aid of color coding. The UV-Vis NIR spectra revealed the low absorption edge, and the optical band gap was anticipated. The crystal thermal and mechanical stability was analyzed by TG/DTA, Vickers microhardness, and void volume. The laser utility limitation for the crystal was determined through laser beam irradiated LDT analysis. The third-order optical non-linear parameters were determined from the z-scan technique.