Electronic structure of anthracene photodimer: Di-paraanthracene
| Autor: | Igor Novak, Leo Klasinc, Sean P. McGlynn |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Quantum chemical
Anthracene General Physics and Astronomy 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Gas phase chemistry.chemical_compound Crystallography chemistry X-ray photoelectron spectroscopy Ionization Physical and Theoretical Chemistry Ionization energy 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 728:50-52 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.04.079 |
| Popis: | The electronic structures of 9,10-dimethylanthracene (DMA) and its photodimer: di-paraanthracene (DA) have been studied in the gas phase by UV photoelectron spectroscopy and quantum chemical calculations. The comparison of the spectrum of DA with the spectrum of 9,10-dihydroanthracene (DHA) shows that HOMO ionization is shifted towards lower ionization energy in the former. This is the result of through-space orbital interactions between the two DHA subunits in DA. We have estimated the magnitude of through-space (TS) interaction in DA and found that it amounts to 0.85 eV. This is smaller than TS interaction in [2.2]paracyclophane where the value is 0.95 eV. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect