Effect of conformational disorder on exciton states of an azobenzene aggregate
- Azobenzene is a prototypical molecular photoswitch, widely used to trigger a variety of transformations at different length scales. In systems like self-assembled monolayers or micelles, azobenzene chromophores may interact with each other, which gives rise to the emergence of exciton states. Here, using first-principles calculations, we investigate how conformational disorder (induced, e.g., by thermal fluctuations) affects localization of these states, on an example of an H-type azobenzene tetramer. We find that conformational disorder leads to (partial) exciton localization on a single-geometry level, whereas ensemble-averaging results in a delocalized picture. The pi pi* and n pi* excitons at high and low temperatures are discussed.
| Author details: | Evgenii TitovORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1039/d2cp02774g |
| ISSN: | 1463-9076 |
| ISSN: | 1463-9084 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/36178007 |
| Title of parent work (English): | Physical chemistry, chemical physics : a journal of European Chemical Societies |
| Publisher: | Royal Society of Chemistry |
| Place of publishing: | Cambridge |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2022/09/08 |
| Publication year: | 2022 |
| Release date: | 2024/08/05 |
| Volume: | 24 |
| Issue: | 39 |
| Number of pages: | 5 |
| First page: | 24002 |
| Last Page: | 24006 |
| Funding institution: | Deutsche Forschungsgemeinschaft (DFG, German Research Foundation); [454020933] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
| Publishing method: | Open Access / Hybrid Open-Access |
| License (English): |  Creative Commons - Namensnennung 3.0 Unported |
