TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit
| Autor: | Vikas S. Padalkar, Ponnadurai Ramasami, Prashant G. Umape, Vinod D. Gupta, Vikas S. Patil, Nagaiyan Sekar, Kiran R. Phatangare, Abhinav B. Tathe |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Sociology and Political Science
Carbazole Clinical Biochemistry Solvatochromism Time-dependent density functional theory Chromophore Photochemistry Biochemistry Molecular physics Clinical Psychology Dipole chemistry.chemical_compound chemistry Excited state Density functional theory Physics::Chemical Physics Ground state Law Spectroscopy Social Sciences (miscellaneous) |
| Zdroj: | Journal of Fluorescence. 23:1121-1138 |
| ISSN: | 1573-4994 1053-0509 |
| Popis: | Push-pull chromophores attached to carbazole based π-conjugating spacers bearing N-alkylamino donors, cyanovinyl and carbethoxy acceptors have been studied by the means of UV-Visible measurements. The intramolecular charge transfer (ICT) of these π-conjugated systems has also been tested by investigating the ability of the solute molecules to undergo shifts in their fluorescence emission maxima with increasing solvent polarity. Density Functional Theory [B3LYP/6-31G(d)] and Time Dependent Density Functional Theory [TD-B3LYP/6-31G(d)] computations have been used to have more understanding of the structural, molecular, electronic and photophysical parameters of push-pull dyes. The largest wavelength difference between the experimental and computed electronic absorption maxima was 45 nm. For emission, a largest difference of 61 nm was observed. The ground state and excited state dipole moments in different solvents were determined using experimental solvatochromic data and computed Onsager radii. The dipole moments of the molecules in the excited state were observed to be higher than in the ground state. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink