Synthesis, crystal growth, physico-chemical and quantum chemical investigations on 2A5NPTCA single crystal: A promising candidate for NLO and optical limiting applications

Abstract

• The high NLO active 2A5NPTCA single crystals have been grown by SEST. • The SXRD study evidences the centrosymmetric structure of the title crystal. • The LDT and χ (3) were found to be 3.1 GW/cm 2 and 4.2×10 −6 esu, respectively. • The DFT approach has been used to study the structural and electronic properties. • The intermolecular interaction has been evaluated by Hirshfeld surface analysis. A potentially useful third-order NLO single crystals of 2-amino-5-nitropyridinium trichloroacetate (2A5NPTCA) have been successfully grown by conventional SEST. X-ray diffraction analyses have been carried out to determine the crystal structure of the grown crystals. The obtained result shows that grown crystals can be classified into monoclinic crystal system with space group of P2 1 /n. The multiple functional groups in the 2A5NPTCA single crystal were confirmed by the FTIR spectroscopy analysis. The obtained UV–Vis NIR result discloses that the grown crystal possesses more than 60% of transmittance in the wavelength region between 405 and 1100 nm. The recorded TG and DTA spectra unveil that the thermal stability of the grown crystal of about 150°C. The large LDT (3.1 GW/cm 2 ) against Nd: YAG laser represents the utility of the 2A5NPTCA crystals for high-power laser devices. The third-order NLO parameters such as n 2 , β and χ (3) and OL threshold were evaluated using solid-state laser of wavelength 532 nm and the values were found to be 7.24×10 −8 cm 2 /W, 0.09×10 −4 cm/W, 4.2×10 −8 esu and 6.7 mW/cm 2 , respectively. The quantum-chemical calculations have been carried out to determine the various parameters of the title molecule such as β tot , FMOs and MEP by DFT approach. The impact of various intermolecular interactions in the 2A5NPTCA molecular crystal has been determined using Hirshfeld surface analysis.