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<p>A 1H-benzotriazol-3-ium perchlorate hydrate (BP) single crystal was synthesised at room temperature in a methanolic medium by the standard slow evaporation solution growth method. Single-crystal X-ray diffraction analysis confirmed the structural features of BP, showing that it belongs to the triclinic lattice system and crystallises in the centrosymmetric P-1 space group. Fourier Transform Infrared (FT–IR) spectroscopy was used to elucidate the vibrational modes and identify the functional groups present in the synthesised compound. The crystal’s optical properties were probed via UV–Visible absorption and photoluminescence, and a band gap of 3.62&#xa0;eV was determined from reflectance using a Tauc plot. Hirshfeld surface and 2D fingerprint analyses reveal that O···H/H···O contacts (52.5%) dominate intermolecular interactions, emphasising hydrogen bonding in crystal stabilisation. The molecular electronic structure was analysed using B3LYP/6–31 + G(d,p) DFT calculations, and the optimised geometry, frontier orbital energies, dipole moment, polarisability, and hyperpolarisability values highlighted the intrinsic electronic response characteristics of the system. SEM shows well-defined crystal morphology, and EDS confirms the elemental composition consistent with the proposed structure. The nonlinear optical response was investigated using open-aperture Z-scan measurements under 532&#xa0;nm nanosecond laser excitation, revealing saturable absorption behaviour with a negative nonlinear absorption coefficient, indicating intensity-dependent transmission enhancement suitable for third-order nonlinear optical applications such as Q-switching and pulse shaping.</p>

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Charge–transfer architecture and intermolecular interaction landscape in 1H-benzotriazol-3-ium perchlorate hydrate: structural, optical, surface, and third-order optical response analysis

  • 期刊论文

  • 发表日期：

    2026年7月31日

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  • K. Dayanidhi,
  • N. Archana,
  • V. J. Abarna,
  • S. Parthiban,
  • T. C. Sabari Girisun

摘要

A 1H-benzotriazol-3-ium perchlorate hydrate (BP) single crystal was synthesised at room temperature in a methanolic medium by the standard slow evaporation solution growth method. Single-crystal X-ray diffraction analysis confirmed the structural features of BP, showing that it belongs to the triclinic lattice system and crystallises in the centrosymmetric P-1 space group. Fourier Transform Infrared (FT–IR) spectroscopy was used to elucidate the vibrational modes and identify the functional groups present in the synthesised compound. The crystal’s optical properties were probed via UV–Visible absorption and photoluminescence, and a band gap of 3.62 eV was determined from reflectance using a Tauc plot. Hirshfeld surface and 2D fingerprint analyses reveal that O···H/H···O contacts (52.5%) dominate intermolecular interactions, emphasising hydrogen bonding in crystal stabilisation. The molecular electronic structure was analysed using B3LYP/6–31 + G(d,p) DFT calculations, and the optimised geometry, frontier orbital energies, dipole moment, polarisability, and hyperpolarisability values highlighted the intrinsic electronic response characteristics of the system. SEM shows well-defined crystal morphology, and EDS confirms the elemental composition consistent with the proposed structure. The nonlinear optical response was investigated using open-aperture Z-scan measurements under 532 nm nanosecond laser excitation, revealing saturable absorption behaviour with a negative nonlinear absorption coefficient, indicating intensity-dependent transmission enhancement suitable for third-order nonlinear optical applications such as Q-switching and pulse shaping.