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<p>In this study, Schiff base was synthesized under condensation reaction and thoroughly characterized using <sup>1</sup>H and <sup>13</sup>C NMR, FT-IR, UV-Vis, and fluorescence spectroscopy. Structural analysis revealed that these compounds predominantly exist in the E-conformation, stabilized by an intramolecular six-membered-ring hydrogen bond. Notably, chloro-functionalized Schiff bases exhibit an additional weak intramolecular C–H···Cl hydrogen bond. Photophysical studies indicate that compounds 2AM24Cl and SA2AM exclusively exhibit long-wavelength emission. Furthermore, the geometric structures, FMOs, and absorption spectrum were elucidated using DFT and TD-DFT calculations. The FMO study calculated energy gaps are 3.54&#xa0;eV and 3.65&#xa0;eV for 2AM24CL and SA2AM, respectively. The compounds 2AM24Cl and SA2AM show a good emission (fluorescence) spectrum, it good matched in theoretical fluorescence spectrum. Electron density distribution was visualized through color-mapped representations. Molecular docking studies demonstrated significant interactions between these Schiff base derivatives and amino acid residues, reinforcing their potential biological relevance. The 2AM24CL compound’s lowest binding energy is -5.45&#xa0;kcal/mol and the SA2AM compound’s lowest binding energy is -5.66&#xa0;kcal/mol, with an inhibition constant is 101.54&#xa0;μm for 2AM24Cl and 71.33&#xa0;μm for SA2AM, respectively.</p>

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Synthesis, Fluorescence Properties and Comparison Studies on 2-aminophenol Derivatives: Insights from DFT, Topology, Non-covalent Interactions and Molecular Docking Studies

  • 期刊论文

  • 发表日期：

    2025年6月4日

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  • Natarajan Elangovan,
  • R. Yogeswaran,
  • G. Ajithkumar,
  • S. K. Elagan,
  • Samy F. Mahmoud

摘要

In this study, Schiff base was synthesized under condensation reaction and thoroughly characterized using 1H and 13C NMR, FT-IR, UV-Vis, and fluorescence spectroscopy. Structural analysis revealed that these compounds predominantly exist in the E-conformation, stabilized by an intramolecular six-membered-ring hydrogen bond. Notably, chloro-functionalized Schiff bases exhibit an additional weak intramolecular C–H···Cl hydrogen bond. Photophysical studies indicate that compounds 2AM24Cl and SA2AM exclusively exhibit long-wavelength emission. Furthermore, the geometric structures, FMOs, and absorption spectrum were elucidated using DFT and TD-DFT calculations. The FMO study calculated energy gaps are 3.54 eV and 3.65 eV for 2AM24CL and SA2AM, respectively. The compounds 2AM24Cl and SA2AM show a good emission (fluorescence) spectrum, it good matched in theoretical fluorescence spectrum. Electron density distribution was visualized through color-mapped representations. Molecular docking studies demonstrated significant interactions between these Schiff base derivatives and amino acid residues, reinforcing their potential biological relevance. The 2AM24CL compound’s lowest binding energy is -5.45 kcal/mol and the SA2AM compound’s lowest binding energy is -5.66 kcal/mol, with an inhibition constant is 101.54 μm for 2AM24Cl and 71.33 μm for SA2AM, respectively.