Abstract
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•The 4-BPPS crystallizes in the non centro-symmetric group P212121.•UV–vis measurement shows a good transparency in visible optical region.•PL measurement predicts that the title compound emits blue fluorescence.•The large β show that 4BPPS crystal is a good NLO material.
Single crystals of 4-benzyl-piperidine sulfate monohydrate were grown by slow evaporation method at room temperature. The synthesized compound was characterized by means of single-crystal X-ray diffraction, FT-IR and Raman spectroscopy, UV–visible and photoluminescence studies. The title compound crystallises at room temperature in the non centrosymmetric space group P212121.The recorded UV–visible spectrum show good transparency in the visible region and indicates a non-zero value of the first Hyperpolarizability. Photoluminescence spectrum shows a broad and intense band at 440nm and indicates that the crystal emits blue fluorescence. We also report DFT calculations of the electric dipole moments (μ), Polarizability (α), the static first Hyperpolarizability (β) and HOMO–LUMO analysis of the title compound was theoretically investigated by GAUSSIAN 03 package. The calculated static first Hyperpolarizability is equal to 6.4022×10−31esu. The results show that 4-benzyl-piperidine sulfate monohydrate crystal might have important non linear optical behavior and can be a potential non linear optical material of interest.