Molecular structures of 2-arylaminomethyl-1H-benzimidazole: Spectral, electrochemical, DFT and biological studies

► The UV-vis band shift is not governed solely by solvent dielectric constant. ► NMR chemical shift of H-bonded proton is best obtained by cluster model. ► Four pKa values were reported for the investigated compounds. ► Compounds are oxidized in two irreversible one-electron processes. ► Biological activity is affected by the nature of the substituent on aniline ring.