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Crystal growth, structural, spectral investigations, DFT calculations, thermal, photoluminescence, optical characteristics of a new organic material: piperidinium succinate (PS) single crystal

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Abstract

Using a slow evaporation approach, piperidinium succinate (PS) single crystals were successfully grown at room temperature. Single-Crystal X-Ray Diffraction (SCXRD) analysis was used to identify the cell dimensions of the as-grown PS single crystal and it was found that it correspond to a monoclinic crystal system with the space group P21/C, which matches the CDDC card number: 1979873 quite well. The functional groups contained in the molecule under consideration were identified via FT-IR analysis. The UV–visible spectrum was recorded to identify the identification of the optical transparency and band gap energy. The higher transparency of PS crystal is evident from the optical constants, including refractive index and extinction coefficient. Thermogravimetric (TG) and differential thermal analyses were studied together to evaluate the thermal properties (DTA). Photoluminescence (PL) spectral analysis had been used to examine the luminescence behaviour of PS crystal. Vicker’s hardness study was carried out to study the mechanical strength of the crystal. Mulliken charge analysis for obtained equilibrium geometry was used to calculate the atomic charge distributions in PS Crystals. Using density-functional theory (DFT) at the level of theory B3LYP/6-311 + G (d,p), the HOMO-LUMO energy gap was calculated. The HOMO–LUMO plot was used to determine the chemical hardness, electronegativity, and electrophilicity index. The Z-scan approach revealed the saturation absorption and self-defocusing effect. Calculations have been made to determine the magnitudes of third-order nonlinear susceptibility (10–4 esu), nonlinear absorption (10–3 m/W), and nonlinear refractive index (10–10 m2/W).

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Data will be available made on reasonable request. The data set of this paper is in Excel format, i.e. all the calculations are done in Excel and graphs are drawn in Origin software.

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Authors and Affiliations

  1. PG & Research Department of Physics, Pachaiyappa’s College, University of Madras, Chennai, 600 030, India

    B. Praveena, D. Renuka Devee & T. Sivanesan

  2. Department of Physics, R.M.D. Engineering College, Kavaraipettai, Chennai, 601 206, India

    R. Ranjani

  3. Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Chennai, 602 105, India

    N. Kanagathara

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  1. B. Praveena
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BP contributed to conceptualization, methodology, and writing of the original draft. DRD contributed to software and data curation. RR contributed to reviewing & editing of the manuscript and project administration. NK contributed to conceptualization and reviewing & editing of the manuscript. TS contributed to supervision and validation.

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Correspondence to T. Sivanesan.

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Praveena, B., Renuka Devee, D., Ranjani, R. et al. Crystal growth, structural, spectral investigations, DFT calculations, thermal, photoluminescence, optical characteristics of a new organic material: piperidinium succinate (PS) single crystal. J Mater Sci: Mater Electron 34, 581 (2023). https://doi.org/10.1007/s10854-023-09850-5

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