ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

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

Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Tiruchirappalli, India

E-mail: brevathi1965@gmail.com

Received: 13 December 2025  Accepted: 23 February 2026

Abstract:

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.

Keywords: Synthesis; ZnO; DFT; Topology; Antimicrobial; Molecular Docking

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04766-w

Chemical Papers 80 (6) 6301–6337 (2026)