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...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
