On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches
- We report quantum chemical calculations, mostly based on density functional theory, on azobenzene and substituted azobenzenes as neutral molecules or ions, in ground and excited states. Both the cis and trans configurations are computed as well as the activation energies to transform one isomer into the other and the possible reaction paths and reaction surfaces along the torsion and inversion modes. All calculations are done for the isolated species, but results are discussed in light of recent experiments aiming at the switching of surface mounted azobenzenes by scanning tunneling microscopes.
| Author details: | Gernot FüchselORCiD, Tillmann KlamrothORCiDGND, Jadranka Dokic, Peter SaalfrankORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1021/jp060969v |
| ISSN: | 1520-6106 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/16913761 |
| Title of parent work (English): | The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry |
| Publisher: | Soc. |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2006/07/28 |
| Publication year: | 2006 |
| Release date: | 2020/06/02 |
| Volume: | 110 |
| Issue: | 33 |
| Number of pages: | 9 |
| First page: | 16337 |
| Last Page: | 16345 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
