Comprehensive Theoretical, Spectroscopic, Solvent, Topological and Antimicrobial investigation of 5-Chloro-6-fluoro-2-(2-pyrazinyl)-1H-benzimidazole.

ABSTRACT: This study presents comprehensive theoretical, spectroscopic, and biological investigations of the compound 5-Chloro-6-fluoro-2-(2-pyrazinyl)-1H-benzimidazole (5CF2PB). Density Functional Theory (DFT) calculations were performed at the B3LYP/6-311 +  + G(d,p) level, and a Potential Energy Scan (PES) was carried out to identify the most stable conformer and its optimized geometry. Theoretical vibrational frequencies and Potential Energy Distribution (PED) analysis were correlated with experimental FT-IR and FT-Raman spectra, showing excellent agreement. Experimental UV-Vis and ¹H-¹³C NMR spectra were recorded and compared with theoretical predictions using the IEF-PCM solvation model in DMSO, chloroform, and water. Frontier Molecular Orbital (FMO) analysis revealed a H

SUBMITTER: G S F 

PROVIDER: S-EPMC12712073 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature