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| - DFT and TDDFT Study Related to Electron Transfer in Nonbonded Porphine···C60Complexes
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| - Spectroscopic properties of a ground state nonbonded porphine−buckminsterfullerene (H2P···C60) complexare studied in several different relative orientations of C60 with respect to the porphine plane by using thedensity functional (DFT) and time-dependent density functional (TDDFT) theories. The geometries andelectronic structures of the ground states are optimized with the B3LYP and PBE functionals and a SVPbasis set. Excitation energies and oscillator strengths are obtained from the TDDFT calculations. The relativeorientation of C60 is found to affect the equilibrium distance between H2P and C60 especially in the case ofthe PBE functional. The excitation energies of different H2P···C60 complexes are found to be practically thesame for the same excitations when the B3LYP functional is used but to differ notably when PBE is used incalculations. Existence of the states related to a photoinduced electron transfer within a porphyrin−fullerenedyad is also studied. All calculations predict a formation of an excited charge-transfer complex state, a locallyexcited donor (porphine) state, as well as a locally excited acceptor (fullerene) state in the investigatedH2P···C60 complexes.
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