Experimental and theoretical investigation of novel organic L-Glutaminium Benzenesulfonate single crystal – DFT and experimental approach

Abstract

An organic nonlinear optical crystal of l-Glutaminium Benzenesulfonate (LGBS) crystal was grown by slow evaporation method. Crystallization parameters and structural analysis of LGBS crystal were notified by Single crystal XRD technique and the theoretical structural parameters were also identified and compared using DFT. The grown LGBS crystal crystallizes in monoclinic crystal system with the non-centrosymmetric space group P21. The presence of chemical bonding and functional groups were examined using FTIR and FT Raman spectra and their theoretical assignments were calculated. The lower cutoff wavelength was determined for grown LGBS crystal by UV–visible spectroscopy and it confirms that grown LGBS crystal has wide transmittance in the visible region. The emission region for the grown LGBS crystal was analysed by fluorescence spectrum. The global reactive descriptors and the intermolecular charge transfer interactions were also interpreted. The liberation of organic molecule and melting temperature of LGBS crystal were elucidated by thermo gravimetric analysis (TG) and DSC. The Kurtz and Perry powder technique confirms the formed LGBS crystal exhibits the second harmonic generation (SHG) and its outputs were compared with standard KDP.