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Synthesis, growth, structure, experimental and theoretical characterization on a novel second-order nonlinear optical single crystal: Piperidin-1-ium 2-chloro-4-nitrobenzoate (P2CNB)

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Abstract

Piperidin-1-ium 2-chloro-4-nitrobenzoate (P2CNB), an organic second-order nonlinear optical material, was successfully synthesized, and single crystals were grown adopting a slow cooling solution growth approach. Single-crystal X-ray diffraction revealed that the title material belongs to a non-centrosymmetric space group of Fdd2 in orthorhombic crystal system. The powder XRD investigation confirms the crystallographic perfection of the produced crystal, and the same was refined using Rietveld refinement method. The characteristic functional groups of P2CNB and their vibrational assignments were confirmed using Fourier-transform infrared analysis. The optical properties of the produced crystal were examined using a UV–Vis spectrometer, while the luminescence properties of the title compound, which was excited at 280 nm, were investigated using photoluminescence spectroscopy. With a lower cut-off wavelength of 392 nm and a bandgap of 3.15 eV, the crystal has 81% transparency. Thermogravimetric and differential thermal analysis (TG–DTA) was used to evaluate the thermal stability and decomposition point of the titled crystal. The second harmonic generation efficiency of the titled compound was found to be 21.73 times greater than that of KDP. Using the Z-scan technique, the third-order nonlinear susceptibility (χ(3)) of P2CNB was calculated and found to be 4.428 10–10 esu. The HOMO–LUMO, Molecular electrostatic potential and contour map of the title molecule were evaluated using DFT calculations at the B3LYP/6–311 +  + G (d, p) basis set. Various intermolecular interactions were discovered in the molecule using Hirshfeld surface studies.

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Data availability

The obtained crystallographic data of P2CNB crystal are deposited at Cambridge Crystallographic Data Centre (CCDC NO: 2160138). The other datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Physics, Velammal Engineering College, Chennai, 600066, India

    M. Vinolia & S. Shahil Kirupavathy

  2. Department of Physics, Anna University, Chennai, 600025, India

    M. Vinolia

  3. Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604 407, India

    S. Muthu

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Contributions

MV Conceptualization, methodology, formal analysis, investigation, data curation, writing—original draft writing. SSK Conceptualization, methodology, formal analysis, investigation, writing—review and editing, supervision. SM Data curation, draft writing—review and editing.

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Correspondence to S. Shahil Kirupavathy.

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Vinolia, M., Kirupavathy, S.S. & Muthu, S. Synthesis, growth, structure, experimental and theoretical characterization on a novel second-order nonlinear optical single crystal: Piperidin-1-ium 2-chloro-4-nitrobenzoate (P2CNB). J Mater Sci: Mater Electron 34, 838 (2023). https://doi.org/10.1007/s10854-023-10209-z

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