Search results for " DFT investigation"

π-Conjugated diimidazolium salts: rigid structure to obtain organized materials.

2015

Phenylene ethynylene based diimidazolium salts differing in the alkyl chain length borne on the imidazolium ion and anion nature were synthesized. Their properties were studied both in solution and in the solid state. Salts obtained were able to aggregate in organic solvent solution. Aggregate formation was studied by performing concentration dependent measurements using UV-vis, fluorescence and Resonance Light Scattering. Furthermore, features of the aggregates were also investigated in the solid state by means of fluorescence and Scanning Electron Microscopy measurements. Finally, Density Functional Theory calculations were performed to obtain insights into the interaction geometry in the…