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Vibrationally resolved absorption and fluorescence spectra of perylene and N-substituted derivatives from autocorrelation function approaches.
- Source :
-
Chemical Physics . Nov2018, Vol. 515, p728-736. 9p. - Publication Year :
- 2018
-
Abstract
- Abstract Vibrationally resolved absorption and emission (fluorescence) spectra of perylene and its N-derivatives in gas phase and in solution (acetonitrile) were simulated using a time-dependent approach based on correlation functions determined by density functional theory. By systematically varying the number and position of N atoms, it is shown that the presence of nitrogen heteroatoms has a negligible effect on the molecular structure and geometric distortions upon electronic transitions, while spectral properties change: in particular the number of N atoms is important while their position is less decisive. Thus, the N-substitution can be used to fine-tune the optical properties of perylene-based molecules. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03010104
- Volume :
- 515
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 133498899
- Full Text :
- https://doi.org/10.1016/j.chemphys.2018.06.011