Refine
Has Fulltext
- no (1)
Year of publication
- 2018 (1)
Document Type
- Article (1) (remove)
Language
- English (1) (remove)
Is part of the Bibliography
- yes (1)
Keywords
- Correlation function (1) (remove)
Institute
- Institut für Chemie (1) (remove)
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.