Second and third-order nonlinear optical and DFT calculations on 2-amino-5-chloro pyridinium-L-tartrate: A phasematchable organic single crystal

摘要

Single crystals of 2-amino-5-chloro pyridinium L-tartrate have been successfully grown by controlled solvent evaporation technique. The crystal system and the lattice parameters of the grown crystals were reconfirmed by Single crystal X-ray diffraction (SXRD) measurements. UV-Vis-NIR spectrum was recorded for the grown crystal and optical band gap was calculated. Fourier transform infrared (FT-IR) spectroscopic studies were also performed for the identification of different modes present in the compound. The relative SHG efficiency of the material was investigated and the phase matching property of the crystal was also studied through the SHG dependence of average particle sizes. Further, the optical birefringence of the grown crystal was determined. The specific heat capacity of the title compound was measured using Differential Scanning Calorimetric studies. The photoconductivity study for the title compound was carried out. The DFT calculations were performed for the first time for this compound. (c) 2017 Elsevier B.V. All rights reserved.