Green synthesis of benzimidazole derivatives by using zinc boron nitride catalyst and their application from DFT (B3LYP) study

Heliyon. 2022 Nov 8;8(11):e11480. doi: 10.1016/j.heliyon.2022.e11480. eCollection 2022 Nov.


A new zinc-based boron nitride (Zn-BNT) material was synthesized from boron nitride and zinc acetate in 95% yield. The morphological and spectroscopic properties of Zn-BNT were elucidated by SEM, XRD, BET, DSC-TGA, and FT-IR. Zn-BNT catalyzed the synthesis of benzimidazoles (3a-3h) through a reaction between o-phenylenediamine and different aromatic aldehydes under microwave conditions for 15 min. The compounds were purified by silica-gel chromatography. The synthesized compounds were characterized by FT-IR, 1H-NMR, 13C-NMR, and elemental analysis. Zn-BNT was reused eight times with only a 5% loss of catalytic activity. Furthermore, 2-(4-fluorophenyl)-1H-benzo[d]imidazole (3f) was selected for a computational study of the IR and NMR spectrum, which matched the experimentally generated spectra. The HOMO-LUMO gap was 4.48, and the Fukui function analysis showed high activity in the reactive sites.

PMID:36387572 | PMC:PMC9663895 | DOI:10.1016/j.heliyon.2022.e11480


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