Abstract
6-amino-2-(4-nitrophenyl)-1H-benzimidazole (6A2NHB) was synthesized and characterized by FT-IR, UV visible spectroscopy. The optimized structure, geometry parameters and wavenumbers of the title com-pound were calculated using the basis sets of Hartree Fock and DFT (B3LYP/ B3PW91) methods with 6- 311 G (d, p) and 6-311++ G (d, p) and analyzed with experimental data. Electronic absorption spectra and( 1)H-C-13 NMR studies have been computed in gas and solvents (DMSO, chloroform, water) by using TD-DFT (IEF-PCM). To know the stability, hyper conjugative interaction and delocalization NBO study has been executed. Molecular electrostatic potential reveals the chemical reactivity sites for the reaction. Antimicrobial activity reveals the synthesized compound biological activity.(c) 2022 Elsevier B.V. All rights reserved.