Abstract
We have conducted a theoretical investigation to model the mechanisms of photoinduced electron injection and energy transfer for a recent organic metal-free dye derived from the triphenylamine (2TPA-R) structure. The 2TPA-R system results from the fusion between two TPA moieties connected by a vinyl group, and the rhodanine-3-acetic acid is used as the electron acceptor group. In a first step, DFT and TDDFT approaches have been exploited to calculate the key parameters controlling the intramolecular charge transfer (ICT) injection and ET transfer rate constants in the classical Marcus formalism: (i) the electronic coupling; (ii) the reorganization energies; and (iii) the variation of the Gibbs energy. In a nice agreement with the experimental trends, the results have highlighted that (i) two excited states [EE(1), lower in energy, and EE(2), higher in energy] have been calculated at 2.78 and 3.33 eV; (ii) the energy transfer (ET) between these two excited states is in competition with the electron injecti...
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