TY  - JOUR
A1  - Wiebeler, Christian
A1  - Vollbrecht, Joachim
A1  - Neuba, Adam
A1  - Kitzerow, Heinz
A1  - Schumacher, Stefan
T1  - Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters
JF  - Scientific reports
N2  - 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.
Y1  - 2021
U6  - https://doi.org/10.1038/s41598-021-95551-0
SN  - 2045-2322
VL  - 11
IS  - 1
PB  - Macmillan Publishers Limited, part of Springer Nature
CY  - London
ER  -