Experimental and theoretical investigations of organic creatininium 2-chloroacetate nonlinear optical single crystal

Abstract

The main aim of this work is to synthesize creatininium 2-chloroacetate (CR2ClA) single crystal by using slow evaporation technique and to analyze its structural, optical and mechanical properties with the aid of experimental and theoretical techniques. The Single Crystal X-ray Diffraction analysis (SXRD) is carried out to identify the structural parameters. Hirshfield surface analysis explains the interactions present in the synthesized material. The optical property has been examined by using UV–visible spectral analysis and the optical constants such as band gap energy, extinction coefficient and refractive index were evaluated. HOMO–LUMO and MESP maps were successfully generated and analysed. The emission behavior was analysed by fluorescence spectral analysis. Third order optical non linearity was confirmed by Z scan analysis and the theoretical nonlinear optical parameters are calculated and analysed. The optical limiting behaviour and laser damage threshold analysis explains the synthesized materials laser assisting property. Mechanical property of the material has been analysed by Vicker’s microhardness analysis and the mechanical parameters such as yield strength and elastic stiffness illustrates the materials excellent atomic package.