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<p>This work aimed to understand the structural, electronic, and biological properties of a novel bis-imidazole derivative by synthesising and evaluating it with hydroxyl, nitro, and bromo substituents. Spectroscopic techniques were used to synthesise and characterise the compound, and density functional theory (DFT) calculations at the B3LYP/LanL2DZ and B3LYP/6-31G(d, p) levels were used to further examine its structure. Vibrational frequency computations backed up the experimental FT-IR spectra, and geometry optimisation verified a true minimum energy structure. Potential energy distribution (PED) analysis verified the assignments. Strong donor–acceptor interactions, extensive conjugation, and a moderate HOMO–LUMO gap was found in studies using natural bond orbitals (NBO) and frontier molecular orbitals (FMO), indicating chemical stability and possible reactivity. Potential electrophilic and nucleophilic sites were found using local reactivity descriptors from ALIE plots and MEP mapping. Additionally, positive binding interactions with important active-site residues were predicted by molecular docking against microbial target proteins, suggesting promising antimicrobial activity. The compound’s potential use in pharmaceutical or sensor applications is highlighted by these combined experimental and theoretical insights.</p>

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Efficient ZnO nanoparticle–catalyzed synthesis of a bis-imidazole organic compound: experimental and theoretical studies

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • Vishwanathan Malarvizhi,
  • Balasubramaniyan Revathi,
  • Vadivelu Balachandran,
  • Karuppaiya Vanasundari,
  • Badiadka Narayana,
  • Avvadukkam Jayashree,
  • Natarajan Elangovan

摘要

This work aimed to understand the structural, electronic, and biological properties of a novel bis-imidazole derivative by synthesising and evaluating it with hydroxyl, nitro, and bromo substituents. Spectroscopic techniques were used to synthesise and characterise the compound, and density functional theory (DFT) calculations at the B3LYP/LanL2DZ and B3LYP/6-31G(d, p) levels were used to further examine its structure. Vibrational frequency computations backed up the experimental FT-IR spectra, and geometry optimisation verified a true minimum energy structure. Potential energy distribution (PED) analysis verified the assignments. Strong donor–acceptor interactions, extensive conjugation, and a moderate HOMO–LUMO gap was found in studies using natural bond orbitals (NBO) and frontier molecular orbitals (FMO), indicating chemical stability and possible reactivity. Potential electrophilic and nucleophilic sites were found using local reactivity descriptors from ALIE plots and MEP mapping. Additionally, positive binding interactions with important active-site residues were predicted by molecular docking against microbial target proteins, suggesting promising antimicrobial activity. The compound’s potential use in pharmaceutical or sensor applications is highlighted by these combined experimental and theoretical insights.