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<p>The design of new and innovative nonlinear optical (NLO) materials requires the understanding of molecular structure and the effect of this structure on various properties. In order to correlate the structure with properties, we have synthesized a semi-organic brucinium bromide hydrate (BBH) crystal using slow evaporation method. Its non-centrosymmetric structure, a prerequisite for second-harmonic generation (SHG), having triclinic system was analysed by single-crystal X-ray diffraction. Its Hirshfeld surface analysis revealed that H···H (39.5%), O–H···O (34.8%), and H···Br (12.6%) interactions dominate in its 3D intermolecular network. Density functional theory (DFT) studies on the titular compound indicated a moderate HOMO–LUMO energy gap (~ 4.0&#xa0;eV) and displayed better donor–acceptor interactions, thereby indicating a pronounced intramolecular charge transfer. The presence of strong electronic transitions was further confirmed through Time-dependent DFT (TD-DFT) analysis. Its first static hyperpolarizability (<i>β</i>) value was found to be 56.737 × 10⁻<sup>3</sup>⁰ esu which is much higher than that of KDP. Dielectric studies revealed its frequency response in the range of 1&#xa0;kHz–1&#xa0;MHz. These findings demonstrate that BBH crystals represent a promising candidate for advanced photonic and optoelectronic applications.</p>

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Structure–property correlation in brucinium bromide hydrate crystal for NLO applications: insights from Hirshfeld surface, DFT, and dielectric studies

  • 期刊论文

  • 发表日期：

    2026年7月17日

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  • Suman Insan,
  • Suminda Dalal,
  • Sonia Ahlawat,
  • Mohammad Jane Alam,
  • Meenakshi Bhutani

摘要

The design of new and innovative nonlinear optical (NLO) materials requires the understanding of molecular structure and the effect of this structure on various properties. In order to correlate the structure with properties, we have synthesized a semi-organic brucinium bromide hydrate (BBH) crystal using slow evaporation method. Its non-centrosymmetric structure, a prerequisite for second-harmonic generation (SHG), having triclinic system was analysed by single-crystal X-ray diffraction. Its Hirshfeld surface analysis revealed that H···H (39.5%), O–H···O (34.8%), and H···Br (12.6%) interactions dominate in its 3D intermolecular network. Density functional theory (DFT) studies on the titular compound indicated a moderate HOMO–LUMO energy gap (~ 4.0 eV) and displayed better donor–acceptor interactions, thereby indicating a pronounced intramolecular charge transfer. The presence of strong electronic transitions was further confirmed through Time-dependent DFT (TD-DFT) analysis. Its first static hyperpolarizability (β) value was found to be 56.737 × 10⁻3⁰ esu which is much higher than that of KDP. Dielectric studies revealed its frequency response in the range of 1 kHz–1 MHz. These findings demonstrate that BBH crystals represent a promising candidate for advanced photonic and optoelectronic applications.