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Updated: Dec 9, 2025
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Electron Transfer in a Li+-Doped Zn-Porphyrin-[10]CPP⊃Fullerene Junction and Charge-Separated Bands with Opposite
A J Stasyuk1, O A Stasyuk1, M Solà1
1Institut de Quı́mica Computacional and Departament de Quı́mica, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003 Girona, Spain.
Abstract:
Recently synthesized porphyrin-cycloparaphenylene (ZnP-[10]CPP) junction is a powerful platform to develop useful organic photovoltaic devices. In this work, we computationally study photoinduced electron transfer processes in the supramolecular complex ZnP-[10]CPP⊃C60 and its Li+-doped derivative. The most striking finding is charge-separated (CS) bands in ZnP-[10]CPP⊃Li+@C60 with opposite response to solvent polarity. Besides CS bands that demonstrate a bathochromic shift, there exist CS transitions showing a rarely observed hypsochromic shift. The rates of energy transfer, charge separation, and charge recombination in the supramolecular complexes are computed by using the semiclassical approach. These estimates suggest that the both types of CS states can be efficiently populated in polar media by decay of locally excited states.
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