Synthesis, growth, structural, thermal, third order nonlinear and computational studies of organic single crystal: 2-Amino-4-picolinium 2-chloro-4-nitrobenzoate

Abstract

Novel organic third-order nonlinear optical material, 2-Amino-4-picolinium-2-chloro-4-nitrobenzoate (2A4P2C4N) was synthesized and grown into single crystal by slow solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis reveals that the title compound crystallizes in monoclinic crystal system with a centrosymmetric space group of P21/n. From UV–Visible spectrum, the optical transparency and band gap were determined. Thermal stability of the title material was established by thermogravimetry (TG) and differential thermal analysis (DTA) analyses. The third-order nonlinear susceptibility was determined experimentally and it was found to be 2.56 × 10−8 esu. The quantum chemical calculations were performed to analyze Hirshfeld surface, electrostatic potential, HOMO-LUMO and global quantum chemical reactivity descriptors of the titled molecule at B3LYP/6–311++G (d,p) level of theory. A comparative analysis computationally calculated showed that the <γ> amplitude for 2A4P2C4N molecule was found to be three 3 times greater than that of compared para-Nitroaniline (p-NA).