Spectroscopic, nonlinear optical and quantum chemical studies on Pyrrolidinium p-Hydroxybenzoate – A phase matchable organic NLO crystal

• Systematic studies have resulted in the growth of high quality PYPHB crystals.
• PYPHB crystals exhibited good transparency in the useful UV–VIS–NIR region.
• Optical properties of PYPHB suggests that it could be a suitable candidate for the NLO applications.

Good quality and bulk single crystals of Pyrrolidinium p-Hydroxybenzoate (PYPHB), a newly identified nonlinear optical material, were grown for the first time. It crystallizes in monoclinic system with an acentric space group Cc. The molecular structure including carbon, proton positions and functional groups has been confirmed through nuclear magnetic resonance and Fourier transform infrared spectra. Its transmission window has been observed for UV–VIS–NIR region along with its theoretical limit. The photoluminescence behavior has been observed by exciting the crystal at 310 nm. The principal refractive indices and second order NLO coefficient of PYPHB are determined by Mach–Zehnder interferometer and Maker-Fringe experiments respectively. The coherence length and phase-matchablility of PYPHB crystals are measured to explore its efficacy towards device fabrications. The dipole moment, polarizability and molecular orbital energy of an isolated PYPHB molecule have also been calculated theoretically and the results are found to corroborate the experimental values.

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