Isotopic Effect and Temperature Dependent Intramolecular Excitation Energy Transfer in a Model Donor-Acceptor Dyad

Details Isotopic Effect and Temperature Dependent Intramolecular Excitation Energy Transfer in a Model Donor-Acceptor Dyad Isotopic Effect and Temperature Dependent Intramolecular Excitation Energy Transfer in a Model Donor-Acceptor Dyad

2010-05-20

arxiv.org/abs/1005.3695v1

Physics

Condensed Matter

Materials Science

Scientific paper

We consider here the non-adiabatic energy transfer dynamics for a model bi-chromophore system consisting of a perylenediimide unit linked to a ladder-type poly-(para-phenylene) oligomer. Starting from a semi-empirical parameterization of a model electron/phonon Hamiltonian, we compute the golden-rule rate for energy transfer from the LPPP5 donor to the PDI acceptor. Our results indicate that the non-adiabatic transfer is promoted by the out-of-plane wagging modes of the C-H bonds even though theses modes give little or no contribution to the Franck Condon factors in this system. We also predict a kinetic isotope effect of $k^{(H)}/k^{(D)} = 1.7 - 2.5$ depending upon the temperature.

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