Vibrationally resolved absorption and fluorescence spectra of perylene and N-substituted derivatives from autocorrelation function approaches
- 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.
| Author details: | Tao XiongORCiDGND, Radoslaw WlodarczykORCiDGND, Peter SaalfrankORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1016/j.chemphys.2018.06.011 |
| ISSN: | 0301-0104 |
| ISSN: | 1873-4421 |
| Title of parent work (English): | Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature |
| Publisher: | Elsevier |
| Place of publishing: | Amsterdam |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2018/06/19 |
| Publication year: | 2018 |
| Release date: | 2021/06/30 |
| Tag: | Correlation function; Dimer; Excimer; PCM; Perylene; Vibronic spectrum |
| Volume: | 515 |
| Number of pages: | 9 |
| First page: | 728 |
| Last Page: | 736 |
| Funding institution: | DFG (German Research Council) through the Cluster of Excellence 314 "Unifying Concepts in Catalysis" |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
