Studies on the growth and characterization of a non linear optical crystal: 3 Hydroxy Pyridinium Tartrate Mono Hydrate (3HPTMH)

•3 Hydroxy Pyridinium Tartrate Mono Hydrate – novel crystal has been grown by slow evaporation method.•Factor group analysis were performed.•First order hyperpolarizability value of 3HPTMH was calculated using DFT calculation using [B3LYP/6-311G++(d,p)].•SHG efficiency is equivalent to KDP.•We report dielectric, thermal and optical properties of grown crystal.

Single crystals of 3 Hydroxy Pyridinium Tartrate Mono Hydrate (3HPTMH) was synthesised and successfully grown in mixed solvent of ethanol and water by slow evaporation technique at room temperature. 3HPTMH belongs to the orthorhombic crystal system with space group P212121. The lattice parameters of 3HPTMH are a = 7.4597(2) Å, b = 8.7012(3) Å, c = 17.8786(5) Å, V = 1160.47(6) Å3, obtained by single crystal X ray diffraction studies. Hyperpolarizability and HOMO–LUMO analysis were performed for grown crystal using DFT calculations using Gaussian 03 software. Functional groups were identified by FT-IR studies. The lower cut-off wavelength of the 3HPTMH has been identified by UV–Vis study. The thermal behavior has been studied by thermal gravimetric analysis and differential thermal analysis. The powder second harmonic generation efficiency of 3HPTMH was compared with KDP.

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