Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Minimum Energy Geometries of the Ground State Heterodimer and Its Biradical Tautomer
3.2. The Electronic Spectrum of the C:Q Heterodimer
3.3. Photophysics of the C:Q Heterodimer
4. General Discussion and Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Electronic State | Character | VEE/eV | f |
---|---|---|---|
S1-S0 | 6←3 (0.71) | 1.93 | 0.001 |
6←3 + 6←5 (0.04) | |||
S2-S0 | 6←5 (0.51) | 3.23 | 0.0541 |
6←4 (0.34) | |||
T1-S0 | 6←5 (0.72) | 1.64 | - |
8←3 (0.04) | |||
T2-S0 | 6←5 (0.73) | 2.25 | - |
8←5 (0.04) |
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Frederick, V.C.; Ashy, T.A.; Marchetti, B.; Ashfold, M.N.R.; Karsili, T.N.V. Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System. Photochem 2021, 1, 26-37. https://0-doi-org.brum.beds.ac.uk/10.3390/photochem1010003
Frederick VC, Ashy TA, Marchetti B, Ashfold MNR, Karsili TNV. Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System. Photochem. 2021; 1(1):26-37. https://0-doi-org.brum.beds.ac.uk/10.3390/photochem1010003
Chicago/Turabian StyleFrederick, Victoria C., Thomas A. Ashy, Barbara Marchetti, Michael N. R. Ashfold, and Tolga N. V. Karsili. 2021. "Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System" Photochem 1, no. 1: 26-37. https://0-doi-org.brum.beds.ac.uk/10.3390/photochem1010003