Green synthesis of benzimidazole derivatives by using zinc boron nitride catalyst and their application from DFT (B3LYP) study. Issue 11 (November 2022)

• Record Type: Journal Article
• Authors: Mahalingam, Sureshkumar; Murugesan, Arul; Thiruppathiraja, Thangaraj; Lakshmipathi, Senthilkumar; Makhanya, Talent Raymond; Gengan, Robert M.
• Is Part Of: Heliyon. Volume 8:Issue 11(2022)
• Publication Date: 2022-11
• Subjects: Zinc-boron nitride -- Benzimidazole -- DSC-TGA -- DFT; Research -- Periodicals; Medical sciences -- Periodicals; Natural history -- Periodicals; Social sciences -- Periodicals; Earth sciences -- Periodicals; Physical sciences -- Periodicals; 507.2
• DOI: 10.1016/j.heliyon.2022.e11480
• Languages: English
• ISSNs: 2405-8440

Abstract

Abstract: 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, 1 H-NMR, 13 C-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. Graphical abstract: Image 1 Abstract : Zinc-boron nitride; Benzimidazole; DSC-TGA; DFT.