Spectroscopic Characterization, NLO Properties and DFT Study of Amino Acid Single Crystals of Glycine Nickel Chloride

Semi Organic nonlinear optical single crystal of Glycine Nickel Chloride was successfully grown by the Slow Evaporation Solution Growth Technique (SEST). Formation of the crystalline compound, the cell parameters and the non-centrosymmetric nature was confirmed by single crystal X-ray diffraction studies.Structural confirmation was done by identifying the vibrational modes using FT- IR spectroscopic studies. The quantum chemical analyses were performed by density functional theory (DFT) using B3LYP/6-31G (d, p) basis set. The calculated first order hyperpolarizability of GNC is 0.233 x 10-30 e.s.u. The HOMO and LUMO energies show that charge transfer occurs within molecule. The thermal behavior was analyzed by simultaneous TG-DTA studies. The UV–visible studies were employed to examine the high optical transparency and influential optical constants for tailoring materials suitability for optoelectronics applications. The second harmonic generation (SHG) measured by the Kurtz and Perry powder technique was found to be 3.2 times that of KDP. The result suggests Glycine Nickel Chloride as a promising candidate for optical devices applications.