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<p>This study reports the synthesis, structural elucidation, and comprehensive characterization of a novel organic–inorganic hybrid compound, 4-BPPMnCl<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>, incorporating a protonated 4-benzylpiperidinium cation and a [MnCl<sub>3</sub>(H<sub>2</sub>O)<sub>2»</sub>]<sup>−</sup> anion. The material crystallizes in a monoclinic system and displays an extended hydrogen-bonded network, promoting structural cohesion. Structural parameters obtained from x-ray diffraction align closely with density functional theory (DFT)-optimized geometries. A suite of spectroscopic analyses (Fourier transform infrared [FTIR], Raman, UV–visible, and photoluminescence spectroscopy) revealed well-defined vibrational signatures and strong luminescence at room temperature, further validated by DFT and time-dependent (TD)-DFT calculations. The compound exhibits a direct optical bandgap of 3.97&#xa0;eV, low exciton binding energy (0.15&#xa0;eV), and high optical conductivity, indicating excellent charge separation efficiency and photon–electron coupling. Charge distribution analyses (Mulliken, natural population analysis [NPA], and Hirshfeld) demonstrate significant electron delocalization across the organic and inorganic subunits. The compound also shows promising nonlinear optical behavior with significant second-order hyperpolarizability, confirming its potential for photonic applications. Collectively, the experimental and computational insights support the potential use of 4-BPPMnCl<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub> as a multifunctional material in optoelectronics and nonlinear optical devices.</p> Graphical Abstract <p></p>

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Design and DFT-Supported Characterization of a New Manganese(II)-Based Hybrid Material for Optoelectronic Applications

  • 期刊论文

  • 发表日期：

    2025年8月25日

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  • Zghouma El hadj Amar,
  • Teyeb Mohamed Mahmoud,
  • Dah Memoune,
  • Ali Ben Ahmed

摘要

This study reports the synthesis, structural elucidation, and comprehensive characterization of a novel organic–inorganic hybrid compound, 4-BPPMnCl3(H2O)2, incorporating a protonated 4-benzylpiperidinium cation and a [MnCl3(H2O)2»]− anion. The material crystallizes in a monoclinic system and displays an extended hydrogen-bonded network, promoting structural cohesion. Structural parameters obtained from x-ray diffraction align closely with density functional theory (DFT)-optimized geometries. A suite of spectroscopic analyses (Fourier transform infrared [FTIR], Raman, UV–visible, and photoluminescence spectroscopy) revealed well-defined vibrational signatures and strong luminescence at room temperature, further validated by DFT and time-dependent (TD)-DFT calculations. The compound exhibits a direct optical bandgap of 3.97 eV, low exciton binding energy (0.15 eV), and high optical conductivity, indicating excellent charge separation efficiency and photon–electron coupling. Charge distribution analyses (Mulliken, natural population analysis [NPA], and Hirshfeld) demonstrate significant electron delocalization across the organic and inorganic subunits. The compound also shows promising nonlinear optical behavior with significant second-order hyperpolarizability, confirming its potential for photonic applications. Collectively, the experimental and computational insights support the potential use of 4-BPPMnCl3(H2O)2 as a multifunctional material in optoelectronics and nonlinear optical devices.

Graphical Abstract