Abstract
In this work, we present a theoretical study at the density functional theory (DFT) level and time-dependent DFT of the ground and singlet excited states of electron donor–acceptor complexes formed by porphyrin (TPP)/smaragdyrin (TPOS) (expanded porphyrin), as light-harvesting systems, and fullerene (C60)/graphene oxide (GO), as acceptor nanocarbon structure. We investigate the effect of the nanocarbon on UV–vis electronic absorption of porphyrin/smaragdyrin, using the functionals B3LYP, PBE, M06, and wB97XD. The results showed the lowest deviation of the Q-band for the functional M06 (0.01–0.02 eV). Electronic absorption spectra calculated for the complexes with M06 predict that (a) graphene oxide increases the intensity of the Soret band, (b) fullerene produces a red-shift of the Q bands (4 nm) with respect to graphene oxide, and (c) smaragdyrin causes a red-shift of Q (27–48 nm) and Soret (37 nm) absorption bands as compared to porphyrin. We also investigate the effect of the nanocarbon structure on th...
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