Synthesis, crystal structure and non-linear optical properties of inorganic–organic hybrid compound based on face-sharing octahedral [PbBr3]∞ chains

•Hybrid compound based PbBr3 have interesting non linear optical properties.•Their structures are characterized by face-sharing octahedral chains.•Our hybrid material crystallizing in space group P212121.•The absorption peak which can be ascribed to the charge transfer phenomena.•The Hyperpolarizability value of the title compound which is 13.01 times that of KDP.

4-BenzylPiPeridine-PbBr3 has been synthesized. The crystal structures of the title compound have been defined by X-ray diffraction analysis and characterized by FT-IR, Raman and UV–visible instrumental methods. The recorded spectrum by UV–visible spectroscopy for the investigated compound show good transparency in the visible region. This result indicates a non-zero value of the first Hyperpolarizability. We also report DFT calculations of the electric dipole moments (μ), Polarizability (α), the first Hyperpolarizability (β) and HOMO–LUMO analysis of the title compound was theoretically investigated by Gaussian 03 package. Our results suggest that the investigated material might have microscopic nonlinear optical behavior with non-zero values.

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