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<p>A new non-centrosymmetric organic–inorganic mercury (II) halometallate, (C<sub>12</sub>H<sub>18</sub>N<sub>2</sub>)[HgBr<sub>4</sub>], has been synthesized by slow solvent evaporation and structurally characterized. The compound crystallizes in the monoclinic P2<sub>1</sub> space group, a key feature that distinguishes it from many previously reported centrosymmetric Hg-based halometallates and enables nonlinear optical (NLO) activity. Its structure features isolated [HgBr<sub>4</sub>]<sup>2−</sup> tetrahedra and doubly protonated organic cations, which assemble through intermolecular interactions into an alternating supramolecular arrangement along a specific crystallographic direction. Optical measurements reveal a wide band gap of 4.08&#xa0;eV, indicating high transparency in the visible region. Density functional theory (DFT) calculations indicate a donor–acceptor electronic structure with spatially separated frontier orbitals. The compound exhibits a high first hyperpolarizability, confirming its strong NLO potential. In parallel, complex impedance spectroscopy highlights favorable electrical behavior over various frequencies and temperatures. These results highlight this compound as a structurally distinct Hg-based hybrid with promising optoelectronic and nonlinear optical applications.</p>

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A non-centrosymmetric mercury (II) halometallate hybrid: crystal structure, DFT insights, and nonlinear optical properties

  • 期刊论文

  • 发表日期：

    2026年5月6日

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  • Siwar Fridhi,
  • Hanen Elgahami,
  • Imed Kammoun,
  • Mohamed Tliha,
  • Walid Rekik,
  • Ali Ben Ahmed,
  • Abderrazek Oueslati

摘要

A new non-centrosymmetric organic–inorganic mercury (II) halometallate, (C12H18N2)[HgBr4], has been synthesized by slow solvent evaporation and structurally characterized. The compound crystallizes in the monoclinic P21 space group, a key feature that distinguishes it from many previously reported centrosymmetric Hg-based halometallates and enables nonlinear optical (NLO) activity. Its structure features isolated [HgBr4]2− tetrahedra and doubly protonated organic cations, which assemble through intermolecular interactions into an alternating supramolecular arrangement along a specific crystallographic direction. Optical measurements reveal a wide band gap of 4.08 eV, indicating high transparency in the visible region. Density functional theory (DFT) calculations indicate a donor–acceptor electronic structure with spatially separated frontier orbitals. The compound exhibits a high first hyperpolarizability, confirming its strong NLO potential. In parallel, complex impedance spectroscopy highlights favorable electrical behavior over various frequencies and temperatures. These results highlight this compound as a structurally distinct Hg-based hybrid with promising optoelectronic and nonlinear optical applications.