Photophysics of Donor/Acceptor Functionalized Corroles: a First-Principles Study

First-principles calculations were performed to study the optical absorption and redox properties of peripheral-substituted corrole macrocycles. Donor and acceptor groups (CH3 and NO2, respectively) connected to different pyrrolic-positions were investigated. The results show that both optical and redox properties are more affected by the type of substituent, with the greater influence being observed for the acceptor NO2 substituent. We have also addressed the effects of substitutional positions on the corrole's photophysical properties. In particular, the NO(2)meso-substituted corrole is seen to have oxidation and reduction potentials that satisfy the requirements for a good catalyst for the water splitting process.