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  • Title: Impact of bridging units on the dynamics of photoinduced charge generation and charge recombination in donor-acceptor dyads.
    Author: Van Vooren A, Lemaur V, Ye A, Beljonne D, Cornil J.
    Journal: Chemphyschem; 2007 Jun 04; 8(8):1240-9. PubMed ID: 17455173.
    Abstract:
    We estimate, at a full quantum-chemical level, the various molecular parameters governing the rate of photoinduced charge generation and charge recombination in model organic structures containing a donor and an acceptor unit in view of the possible use of such systems in organic solar cells. The rate of through-space excitation dissociation, as predicted in the framework of the Marcus-Levich-Jortner theory, is found to be low in comparison to intramolecular decay processes when the donor and acceptor molecules are lying in a head-to-tail arrangement and high when the donor and acceptor molecules are superimposed in a cofacial arrangement. The charge separation rates for side-by-side donor-acceptor dyads are significantly increased by promoting through-bond interactions in covalently linked donor and acceptor units. This has motivated a detailed quantitative analysis of the influence of the nature, size, and conformation of the bridging moiety on the calculated transfer rates.
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