Proton-induced intermolecular charge transfer in Picolinium Tartrate Monohydrate crystal for OLED and nonlinear optical applications: A combined experimental and computational study

Add time:07/22/2019    Source:sciencedirect.com

Proton transfer complex of Picolinium Tartrate Monohydrate (PTM) was synthesized and structure was confirmed by single crystal X-ray diffraction technique and 1H & 13C NMR analysis. The molecular structural investigations by Hirshfeld surface, NBO and AIM analyses reveals that the picolinium cation and tartrate anion are interconnected through water molecule via strong N+-H ….O− and O+-H…O− hydrogen bonds. The harmonic wavenumber is computed with DFT/B3LYP/6–31++G(d,p) method and compared to the experimental FT-IR and FT-Raman with the help of Normal Coordinate Analysis (NCA) following scaled quantum mechanical force field methodology results the red shifting of NH and OH stretching vibrations due to the proton transfer. The solid state and solvent assisted photoluminescence spectrum shows that luminescence is at the blue region with appreciable lifetime. Third order nonlinear optical properties like self-defocusing, saturable absorption and optical limiting at 532 nm are identified by Z-scan analysis. The field dependent nature of first and second order hyperpolarizabilities and luminescence properties suggest that PTM crystal is a potential candidate for non-linear optical and OLED applications. The correlation between proton transfer, hole-electron transport and charge transfer interaction explores in this study.

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