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Corrole–Fullerene Dyads: Stability, Photophysical, and Redox Properties

In this contribution, we explore the photophysics of covalently linked fullerenes C60 with corroles through density-functional first-principles calculations. The results show the relative stability of these structures and the possibility of tuning their optical absorbance by changing either the number of fullerenes or the position at which the fullerene is attached to the corrole. We also found that the electronic transitions are highly influenced by the electronic states of the fullerene carbon atoms. Additionally, the analysis of the reduction and oxidation potentials shows that the one-fullerene β-substituted corrole covers the whole water redox gap, offering good grounds for applications in the hydrogen evolution reaction through the breakdown of water.