Experimental and theoretical evaluation of a novel organic proton transfer crystal p-Toluidinium 5‑chloro-2-hydroxybenzoate for third order nonlinear optical applications

Abstract

In the present work, novel organic p-Toluidinium 5‑chloro-2-hydroxybenzoate (PT5C) single crystal was grown by slow evaporation solution growth method using ethanol as solvent at room temperature. The lattice parameters and crystal system of PT5C were analyzed by single crystal (SCXRD) X-ray diffraction studies. The crystalline nature and phase purity were identified by powder X-ray diffraction (PXRD) analysis. FT-IR and 1H NMR felicitate to identify the various vibrational and the occurrence of various proton positions in the grown crystal respectively. The cut-off wavelength and bandgap energy value were analyzed by the UV–Vis study. The TG/DSC establishes the thermal nature of the PT5C crystal. The microhardness test was performed to estimate the mechanical nature and third-order nonlinear optical characteristics of PT5C were analyzed by the Z-scan technique. Density functional theory (DFT) computations were performed with the B3LYP method /6–311++G (d,p) basis set. The optimized geometry, Frontier molecular orbital (FMO) analysis, Mulliken population analysis, electrostatic potential (ESP), and natural bond orbital (NBO) analysis were computed.