| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231836 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 6 Pages |
Some novel benzimidazole derivatives were synthesized and characterized by 1H, 13C NMR mass and elemental analysis. XRD analysis was carried out for 1-(4-methylbenzyl)-2-p-tolyl-1H-benzo[d]imidazole. The solvent effect on the absorption and fluorescence bands has been analyzed. The energetic analysis of the potential energy surface (PES), HOMO and LUMO levels [DFT/B3LYP/6-31G(d,p)] evidenced the existence of excited state intramolecular proton transfer (ESIPT) in hydroxy benzimidazole derivative.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Absorption and emission spectral studies have been carried out. ► HOMO–LUMO – probable charge transfer taking place. ► Formation of the keto-isomer due to ESIPT. ► Competition of intra and intermolecular hydrogen bonding.
