2-Amino-6-methylpyridinium 4-nitrobenzoate: a phase matchable organic single crystal for optoelectronics device applications

In this work, organic single crystals of 2-amino-6-methylpyridinium-4-nirobenzoate (2A6M4N) with dimension up to 4 x 4 x 3 mm(3) are obtained from methanol by standard slow evaporation technique at room temperature. Growth defects were effectively analyzed using the polarizing microscope. The grown 2A6M4N crystals were subjected to single crystal X-ray diffraction analysis and it confirms the monoclinic crystal system (a = 8.042 (3) angstrom, b = 6.728 (2) angstrom, c = 12.751 (2) angstrom, beta = 101.801 (5)degrees) with the noncentrosymmetric, P2(1) space group. Crystalline nature and phases were determined by powder XRD analysis. The H-1 and C-13 NMR spectra of the as grown complex have been recorded to detect the presence of particular nuclei in a compound. The different functional group present in the compound was identified by FTIR analysis. The lower cut-off wavelength and optical transmittance range were ascertained by UV-Vis spectrum. From the Tau'c plot, the optical band gap was calculated and is about 3.42 eV. Thermal behaviour and photoconducting nature of the crystal has been investigated by TG/DTA and photoconductivity analysis, respectively. The second harmonic conversion efficiency and phase matching ability of 2A6M4N were examined using Nd:YAG laser. Furthermore, Quantum chemical calculations such as HOMO-LUMO, molecular electrostatic potential and first hyperpolarizability studies were performed for the title compound.