التفاصيل البيبلوغرافية
| العنوان: |
Electron affinities and lowest triplet and singlet state properties of para-oligophenylenes (n = 3–5): theory and experiment. |
| المؤلفون: |
Schulz, Timo, Konieczny, Paul, Dombrowski, Dennis R., Metz, Simon, Marian, Christel M., Weinkauf, Rainer |
| المصدر: |
Physical Chemistry Chemical Physics (PCCP); 11/21/2023, Vol. 25 Issue 43, p29850-29866, 17p |
| مستخلص: |
We apply photodetachment–photoelectron spectroscopy to measure the electron affinities and the energetics of the lowest excited electronic states of the neutral molecules para-terphenyl (p3P), para-quaterphenyl (p4P) and para-quinquephenyl (p5P), including especially the triplet states below S1. The interpretation of the experimental data is based on the comparison to calculated 0–0 energies and Dyson norms, using density functional theory and multireference configuration interaction methods, as well as Franck–Condon patterns. The comparison between calculated and experimental vibrational fine-structures reveals a twisted benzoid-like molecular structure of the S0 ground state and nearly planar quinoid-like nuclear arrangements in the S1 and T1 excited states as well as in the D0 anion ground state. For all para-oligophenylenes (ppPs) in this series, at least two triplet states have been identified in the energy regime below the S1 state. The large optical S0–S1 cross sections of the ppPs are rationalised by the nodal structure of the molecular orbitals involved in the transition. The measured electron affinities range from 380 meV (p3P) over 620 meV (p4P) to 805 meV (p5P). A saturation of the electron binding energy with the increasing number of phenyl units is thus not yet in sight. [ABSTRACT FROM AUTHOR] |
|
Copyright of Physical Chemistry Chemical Physics (PCCP) is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
