Abstract
Single crystals of anilinium hydrogen sulfate (C6H8N+·HSO4-, AHS) have been grown by slow evaporation solution growth technique using water as a solvent. Powder X-ray diffraction (XRD) study has been carried out to determine the lattice parameters. Fourier transform infrared (FT-IR) and FT-Raman studies confirm the presence of various functional groups present in the grown crystal. The absorption spectrum of the titled crystal shows that the lower cut off wavelength lies at around 300nm. The thermal analysis (TG/DTA and DSC) and Polarized light thermomicroscopy (PLTM) were carried out to find the thermal stability, melting point and phase transition of the title crystal. The second-order nonlinear optical (NLO) property of the grown crystal has been confirmed by Kurtz-Perry powder technique. First static hyperpolarizability and molecular orbital calculations were carried out using Gaussian 03W program based on B3LYP/3-21G basis set.
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