Structure, hirshfeld surface studies, optical and mechanical analysis on a third-order nonlinear optical crystal 2-amino-6-methylpyridin-1-ium 2-chloro-4-nitrobenzoate (2A6M2C4N)

Abstract Organic third order nonlinear optical material, 2-Amino-6-methylpyridin-1-ium 2-chloro-4-nitrobenzoate (2A6M2C4N) was effectively synthesized and single crystals were developed by slow cooling solution growth method. The crystallographic structure of the grown crystal has been confirmed through single crystal X-ray diffraction analysis and it uncovers that the title material belongs to Triclinic crystal system with centrosymmetric space group of P-1. The crystalline phase formation was ascertained from powder X-ray diffraction measurements. The functional groups present in the compound were confirmed by Fourier transform infrared analysis. Optical analysis explicit that the grown crystal possess good transmittance in the wave length region of 200–800 nm. Photoluminescence spectroscopy analysed by exciting the material at 320 nm supports that 2A6M2C4N crystal suits the requirements of optoelectronic devices. The thermal behaviour of 2A6M2C4N exploited by TG-DTA measurements show that it is stable up to 160.04 °C. Third order nonlinear optical properties such as nonlinear refractive index and third order nonlinear optical susceptibility were calculated by employing the z-scan technique. The HOMO-LUMO, molecular electrostatic potential (MESP) and contour map of the molecule was examined at B3LYP/6–311++G (d, p) level by using DFT calculations. The existence of the intermolecular interactions in the molecule were confirmed by Hirshfeld surface studies.