Crystal structure, spectroscopic characterization, mechanical, thermal and theoretical investigations on creatininium benzenesulfonate - A new organic NLO single crystal

Abstract

The main focus of this work is to investigate the synthesis, growth and physiochemical properties of creatininium benzenesulfonate (CRBS) single crystal. Optically transparent and defect free crystal was grown from aqueous solution by slow evaporation technique at room temperature. Crystal structure has been examined by using Single crystal X-ray diffraction (SXRD) analysis and it reveals that the crystal is monoclinic system with noncentrosymmetric space group P21 and the calculated lattice parameters are a = 7.0344 Å, b = 11.4987 Å, c = 7.8380 Å and V = 619.01Å3. The intermolecular interactions were illustrated by using Hirshfeld surface analysis. The optical transmittance and the band gap energy of CRBS single crystal was recorded and analysed using UV–Visible transmittance spectral analysis. Frontier Molecular Orbitals (FMO) and Molecular Electrostaic Potential map has been visualized and analysed. The emission behaviour of CRBS single crystal has been examined by using fluorescence spectral analysis. Nonlinear optical behaviour was theoretically examined and Second Harmonic Generation (SHG) was experimentally confirmed by using Kurtz and Perry powder technique. Mechanical strength of the grown crystal was found out by using Vickers microhardness test. Thermal stability of the synthesized CRBS single crystal was analysed by using TG/DTA analysis.