| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1232349 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 7 Pages |
The photophysical properties of imidazole derivative were studied in several solvents. The observed fluorescence quantum yield is attributed to a loss of planarity in the excited state provided by the non co-planarity of the aryl rings attached to C(2) and N(1) atoms of the imidazole ring. The solvent effect on the absorption and fluorescence bands was analyzed by a multi-component linear regression in which several solvent parameters were analyzed simultaneously. DFT calculations were carried out in order to find out the NBO analysis, HOMO–LUMO energies, MEP studies and hyperpolarisability behaviour. This chromophore possess more appropriate ratio of off-diagonal versus diagonal β tensorial component (r = βxyy/βxxx = 0.12) which reflects the in plane non-linearity anisotropy. Since they have largest μβ0 value, the reported imidazole can be used as potential NLO material. Within this context, reasonable conclusions concerning the steric hindrance in the chromospheres, push–pull character, hyperpolarisability of the imidazole and their application as NLO materials will be drawn.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Catalan–Taft parameter shows acidity of the solvent, Cβ or CSB has a negative value. ► The steric interaction must be reduced in order to obtain larger β0 values. ► NBO analysis: elucidates the intramolecular, hybridization and delocalization within the molecule. ► Electronic properties: probable charge transfer (CD) taking place inside the chromophore. ► The charge distribution was calculated by the NBO and Mulliken methods.
