Structural and Chemical Analysis of Organic and Inorganic Compounds
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Abstract
Abstract
ABSTRACT This study presents the synthesis and characterization of the compound 2‐(2‐methyl‐1H‐benzimidazol‐5‐yl)‐5‐(2‐(trifluoromethyl)‐1H‐benzimidazol‐5‐yl)‐1,3,4‐oxadiazole (MBI‐CF 3 ‐Oxadiazole) by 1 H NMR, 13 C NMR, FTIR‐ATR infrared spectroscopy and mass spectrometry. In addition to the experimental synthesis and spectroscopic characterization of 2‐(2‐methyl‐1H‐benzimidazol‐5‐yl)‐5‐(2‐(trifluoromethyl)‐1H‐benzimidazol‐5‐yl)‐1,3,4‐oxadiazole (MBI‐CF 3 ‐Oxadiazole) , a comprehensive theoretical investigation was completed to elucidate its electronic structure, reactivity, and biological interaction potential. Density Functional Theory (DFT) calculations were employed to analyze frontier molecular orbitals, global reactivity descriptors, charge distribution, and noncovalent interactions, with a comparative assessment against the reference compound P1. The results reveal that CF 3 substitution significantly enhances the electrophilic character and charge polarization of MBI‐CF 3 ‐Oxadiazole while preserving electronic stability. Molecular docking studies further demonstrate that MBI‐CF 3 ‐Oxadiazole exhibits binding affinities equal to or greater than P1 toward selected biological targets, highlighting its promising reactivity and recognition capability for potential bioactive applications.
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@article{Atif2026Synthesis,
title = {Synthesis, Characterization, Reactivity, Electronic Structure, and Molecular Docking of Benzimidazol‐1,3,4‐Oxadiazole},
author = {Assiya Atif and Soukaina Ameur and Zeroual Abdellah and Houssine Ait Sir},
journal = {ChemistrySelect},
year = {2026},
doi = {10.1002/slct.74718},
url = {https://doi.org/10.1002/slct.74718}
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