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

First report oftrans-A2B-corrole derived from a lapachone derivative: photophysical, TD-DFT and photobiological assays

“…28 We can notice a very similar absorbance behavior between all the solvents, with a slight red shi observed in acetonitrile. As peculiar in corrole-conjugated molecules, 29 we found two peaks at the Q-band (∼510 and ∼535 nm), which correspond to S 0 / S 1 and S 0 / S 2 transitions, and a more pronounced peak at approximately 370 nm in the Soret band, which correspond to an S 0 / S 3 transition. All the implicit environments present very close values for energy and oscillator strength in these transitions (see ESI; Table S1 †).…”

“…The data were obtained at the ground state equilibrium geometry for each compound.28 We can notice a very similar absorbance behavior between all the solvents, with a slight red shi observed in acetonitrile. As peculiar in corrole-conjugated molecules,29 we found two peaks at the Q-band (∼510 and ∼535 nm), which correspond to S 0 / S 1 and S 0 / S 2 transitions, and a more pronounced peak at approximately 370 nm in the Soret band, which correspond to an S 0 / S 3 transition. All the implicit environments present very close values for energy and oscillator strength in these transitions (see ESI; TableS1†).To elucidate the optical transitions predicted by TD-DFT calculations, in Fig.2we show the natural transition orbitals (NTOs) associated with the most prominent peaks in the corrole compound, in the S 0 / S 1 and S 0 / S 3 transitions.…”

Metal-free corrole-based donor–acceptor porous organic polymers as efficient bifunctional catalysts for hydrogen evolution and oxygen reduction reactions

“…[19][20][21] The unique structures of corroles not only make them possess attractive coordination capabilities and specific reactivities but also make them ideal acceptors in D-A systems. [22][23][24][25][26][27][28][29] Not only that, functionalized corroles, such as 5,10,15-tris( p-aminophenyl)corrole (TPAPC), can be further used as acceptors to construct novel D-A systems. [20][21][22][23]30 Furthermore, corroles usually possess small HOMO-LUMO gaps that cause electrons to be easily adsorbed and released, permitting rapid electron transfer to reactants and enhancing electrocatalytic activities.…”

“…[22][23][24][25][26][27][28][29] Not only that, functionalized corroles, such as 5,10,15-tris( p-aminophenyl)corrole (TPAPC), can be further used as acceptors to construct novel D-A systems. [20][21][22][23]30 Furthermore, corroles usually possess small HOMO-LUMO gaps that cause electrons to be easily adsorbed and released, permitting rapid electron transfer to reactants and enhancing electrocatalytic activities. 31,32 Pyrrolic-N species in corroles can also help promote the HER/ORR.…”

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

“…Porphyrinoids have posed as natural candidates to perform as photoactive catalysts, mostly due to its resemblance to the natural photosynthetic chlorophyll pigment . Additionally, porphyrin-like molecules with interesting photophysical and redox properties, such as chlorins and corroles, − have also been successfully utilized as active components in donor–acceptor systems.…”