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<p>The organic single crystal of 4-dimethylamino pyridinium 3,5-dinitrobenzoate (4-DMAPDNB) single crystals was successfully grown by slow evaporation solution technique (SEST) at room temperature. The lattice properties of 4-DMAPDNB were confirmed through single crystal X-ray diffraction analysis. Various functional group of in 4-DMAPDNB single crystal were determined by the Fourier Transform Infrared spectroscopy. UV–Vis-NIR spectroscopy was conducted to investigate its linear transparency. The mechanical stability of grown crystal was analyzed, and the indentation size effect (ISE) was explained by Hays–Kendall’s approach. The laser damage threshold of the material was evaluated using an Nd: YAG laser. Furthermore, quantum chemical calculations, including HOMO–LUMO analysis, NBO analysis, Mulliken population analysis, and MESP studies, were performed with B3LYP/6–311 +  + G (d,p) level of basis set.</p>

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Multifaceted characterization of 4-dimethylaminopyridinium 3,5-dinitrobenzoate single crystals: growth, optical, thermal, mechanical, and quantum chemical properties

  • 期刊论文

  • 发表日期：

    2025年6月10日

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  • R. Pradeep Kumar,
  • R. Subramaniyan Raja,
  • B. Sahaya Infant Lasalle

摘要

The organic single crystal of 4-dimethylamino pyridinium 3,5-dinitrobenzoate (4-DMAPDNB) single crystals was successfully grown by slow evaporation solution technique (SEST) at room temperature. The lattice properties of 4-DMAPDNB were confirmed through single crystal X-ray diffraction analysis. Various functional group of in 4-DMAPDNB single crystal were determined by the Fourier Transform Infrared spectroscopy. UV–Vis-NIR spectroscopy was conducted to investigate its linear transparency. The mechanical stability of grown crystal was analyzed, and the indentation size effect (ISE) was explained by Hays–Kendall’s approach. The laser damage threshold of the material was evaluated using an Nd: YAG laser. Furthermore, quantum chemical calculations, including HOMO–LUMO analysis, NBO analysis, Mulliken population analysis, and MESP studies, were performed with B3LYP/6–311 +  + G (d,p) level of basis set.