Crystal growth, optical and orbital molecular study of a promising semi-organic nonlinear optical material: L-histidinium tetrafluroborate (LHTF)

Semi-organic nonlinear optical (NLO) single crystal of L-Histidinium tetrafluroborate (LHTF) was synthesized and grown by the slow evaporation solution technique (SEST) at room temperature by using millipore water as a solvent. The crystal system has been confirmed from the Single crystal X-ray diffraction. The title compound crystallizes in the monoclinic crystal system with non- centrosymmetric space group of P21. The optical quality of the grown crystal was identified by UV-vis-NIR spectral analysis and it is found to be transparent in the entire visible region with the lower cut-off wavelength of 239 nm. The grown crystal has good optical transparency in the range of 240 – 1100 nm and marks the absence of absorption in the visible region. In photoluminescence spectrum, broad emission peaks were observed, which indicate the violet emission. The frontier energy gaps calculated theoretically are useful to understand the charge transfer taking place in the molecule. The encouraging results show that the LHTF crystals have potential application in energy storage devices.Semi-organic nonlinear optical (NLO) single crystal of L-Histidinium tetrafluroborate (LHTF) was synthesized and grown by the slow evaporation solution technique (SEST) at room temperature by using millipore water as a solvent. The crystal system has been confirmed from the Single crystal X-ray diffraction. The title compound crystallizes in the monoclinic crystal system with non- centrosymmetric space group of P21. The optical quality of the grown crystal was identified by UV-vis-NIR spectral analysis and it is found to be transparent in the entire visible region with the lower cut-off wavelength of 239 nm. The grown crystal has good optical transparency in the range of 240 – 1100 nm and marks the absence of absorption in the visible region. In photoluminescence spectrum, broad emission peaks were observed, which indicate the violet emission. The frontier energy gaps calculated theoretically are useful to understand the charge transfer taking place in the molecule. The encouraging results show that the L...