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<p>The 2,3-ADBH was synthesized by the slow evaporation method, and characterized by the FT-IR, NMR, UV, and single-crystal XRD studies. The single crystal XRD analysis provides more information on the structure, and 2,3-ADBH crystallizes in the monoclinic system. The results obtained from the NMR and FT-IR were well harmonized with single crystal XRD data. The UV spectrum explains the transmittance of the crystal from the Tauc’s plot; the energy gap was 3.4&#xa0;eV. The SEM provides the surface morphology of the crystal. The energy gap (<i>E</i><sub><i>g</i></sub>) frontier orbital energies (<i>E</i><sub>HOMO</sub>, <i>E</i><sub>LUMO</sub>) explain the chemical reactivity and stability. The Mulliken charge distribution explains the intermolecular interaction between the donor and acceptor of 2,3-ADBH. These results were obtained from the basis set of B3LYP/6-311++G(d,p) of Gaussian program. Hirshfeld analysis and fingerprint were used to study the structure and molecular properties. From the first-order hyperpolarizability of 2,3-ADBH, it is an eminent material for optoelectronic and nonlinear optic devices.</p>

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Synthesis, experimental and computational investigation of non-centrosymmetric Crystal (E)-4-amino-N″-(2,3-dimethoxybenzylidene)-benzohydrazide for nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2026年3月25日

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  • P. Punitha,
  • S. Senthilkumar,
  • B. Premalatha,
  • M. Neela

摘要

The 2,3-ADBH was synthesized by the slow evaporation method, and characterized by the FT-IR, NMR, UV, and single-crystal XRD studies. The single crystal XRD analysis provides more information on the structure, and 2,3-ADBH crystallizes in the monoclinic system. The results obtained from the NMR and FT-IR were well harmonized with single crystal XRD data. The UV spectrum explains the transmittance of the crystal from the Tauc’s plot; the energy gap was 3.4 eV. The SEM provides the surface morphology of the crystal. The energy gap (Eg) frontier orbital energies (EHOMO, ELUMO) explain the chemical reactivity and stability. The Mulliken charge distribution explains the intermolecular interaction between the donor and acceptor of 2,3-ADBH. These results were obtained from the basis set of B3LYP/6-311++G(d,p) of Gaussian program. Hirshfeld analysis and fingerprint were used to study the structure and molecular properties. From the first-order hyperpolarizability of 2,3-ADBH, it is an eminent material for optoelectronic and nonlinear optic devices.