Characterization, physiochemical and computational studies of the newly synthesized novel imidazole derivative

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=β(xyy)/β(xxx)=0.12) which reflects the in plane non-linearity anisotropy. Since they have largest μβ(0) 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.