Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters

C. Wiebeler, J. Vollbrecht, A. Neuba, H.-S. Kitzerow, S. Schumacher, Scientific Reports 11 (2021).

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Journal Article | Published | English
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Wiebeler, Christian; Vollbrecht, Joachim; Neuba, Adam; Kitzerow, Heinz-SiegfriedLibreCat; Schumacher, StefanLibreCat
Abstract
<jats:title>Abstract</jats:title><jats:p>A detailed investigation of the energy levels of perylene-3,4,9,10-tetracarboxylic tetraethylester as a representative compound for the whole family of perylene esters was performed. It was revealed via electrochemical measurements that one oxidation and two reductions take place. The bandgaps determined via the electrochemical approach are in good agreement with the optical bandgap obtained from the absorption spectra via a Tauc plot. In addition, absorption spectra in dependence of the electrochemical potential were the basis for extensive quantum-chemical calculations of the neutral, monoanionic, and dianionic molecules. For this purpose, calculations based on density functional theory were compared with post-Hartree–Fock methods and the CAM-B3LYP functional proved to be the most reliable choice for the calculation of absorption spectra. Furthermore, spectral features found experimentally could be reproduced with vibronic calculations and allowed to understand their origins. In particular, the two lowest energy absorption bands of the anion are not caused by absorption of two distinct electronic states, which might have been expected from vertical excitation calculations, but both states exhibit a strong vibronic progression resulting in contributions to both bands.</jats:p>
Publishing Year
Journal Title
Scientific Reports
Volume
11
Issue
1
Article Number
16097
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Wiebeler C, Vollbrecht J, Neuba A, Kitzerow H-S, Schumacher S. Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-95551-0
Wiebeler, C., Vollbrecht, J., Neuba, A., Kitzerow, H.-S., & Schumacher, S. (2021). Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters. Scientific Reports, 11(1), Article 16097. https://doi.org/10.1038/s41598-021-95551-0
@article{Wiebeler_Vollbrecht_Neuba_Kitzerow_Schumacher_2021, title={Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters}, volume={11}, DOI={10.1038/s41598-021-95551-0}, number={116097}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Wiebeler, Christian and Vollbrecht, Joachim and Neuba, Adam and Kitzerow, Heinz-Siegfried and Schumacher, Stefan}, year={2021} }
Wiebeler, Christian, Joachim Vollbrecht, Adam Neuba, Heinz-Siegfried Kitzerow, and Stefan Schumacher. “Unraveling the Electrochemical and Spectroscopic Properties of Neutral and Negatively Charged Perylene Tetraethylesters.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-95551-0.
C. Wiebeler, J. Vollbrecht, A. Neuba, H.-S. Kitzerow, and S. Schumacher, “Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters,” Scientific Reports, vol. 11, no. 1, Art. no. 16097, 2021, doi: 10.1038/s41598-021-95551-0.
Wiebeler, Christian, et al. “Unraveling the Electrochemical and Spectroscopic Properties of Neutral and Negatively Charged Perylene Tetraethylesters.” Scientific Reports, vol. 11, no. 1, 16097, Springer Science and Business Media LLC, 2021, doi:10.1038/s41598-021-95551-0.

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