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<p>An organic single crystal of 2-aminobenzylaminium picrate (ABAP) was grown by the slow-evaporation solution method and structurally characterized to investigate proton-transfer-driven supramolecular organization and its influence on optical properties. Single-crystal X-ray diffraction confirms the formation of a charge-assisted hydrogen-bonded ionic framework composed of protonated 2-aminobenzylaminium cations and picrate anions. The crystal packing is stabilized by cyclic N–H•••O hydrogen-bond motifs and π•••π stacking interactions that promote cooperative donor–acceptor coupling within the lattice. Vibrational analysis shows good agreement between experimental and calculated spectra, supporting the optimized molecular geometry. UV–diffuse reflectance spectroscopy reveals an optical band gap of 2.80&#xa0;eV, indicating semiconducting behaviour, while TD-DFT calculations confirm intramolecular charge-transfer transitions. Frontier molecular orbital analysis gives a HOMO–LUMO gap of 3.756&#xa0;eV and demonstrates spatial separation of donor and acceptor regions. The results establish a clear correlation between proton-transfer-induced polarization, supramolecular organization and optical response, highlighting ABAP as a useful model system for structure–property relationship studies in hydrogen-bonded organic optoelectronic materials.</p>

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Crystal growth, structural characterization and optoelectronic properties of 2-aminobenzylaminium picrate organic single crystal

  • 期刊论文

  • 发表日期：

    2026年5月7日

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  • A. Aditya Prasad,
  • K. Koteswara Rao,
  • R. Rajesh,
  • C. Balakrishnan,
  • Swathi Ganti,
  • S. P. Meenakshisundaram

摘要

An organic single crystal of 2-aminobenzylaminium picrate (ABAP) was grown by the slow-evaporation solution method and structurally characterized to investigate proton-transfer-driven supramolecular organization and its influence on optical properties. Single-crystal X-ray diffraction confirms the formation of a charge-assisted hydrogen-bonded ionic framework composed of protonated 2-aminobenzylaminium cations and picrate anions. The crystal packing is stabilized by cyclic N–H•••O hydrogen-bond motifs and π•••π stacking interactions that promote cooperative donor–acceptor coupling within the lattice. Vibrational analysis shows good agreement between experimental and calculated spectra, supporting the optimized molecular geometry. UV–diffuse reflectance spectroscopy reveals an optical band gap of 2.80 eV, indicating semiconducting behaviour, while TD-DFT calculations confirm intramolecular charge-transfer transitions. Frontier molecular orbital analysis gives a HOMO–LUMO gap of 3.756 eV and demonstrates spatial separation of donor and acceptor regions. The results establish a clear correlation between proton-transfer-induced polarization, supramolecular organization and optical response, highlighting ABAP as a useful model system for structure–property relationship studies in hydrogen-bonded organic optoelectronic materials.