%0 Journal Article
%J Journal of the American Chemical Society
%D 2005
%T Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems
%A Curutchet, Carles
%A Mennucci,B.
%K ab-initio
%K charge-transfer
%K density-functional theory
%K light-harvesting complex
%K linked free-base
%K polarizable continuum model
%K purple bacteria
%K q-like bands
%K through-bond
%K transfer excited-states
%N 47
%P 16733 - 16744
%V 127
%X This paper presents a quantum-mechanical study of the intramolecular excitation energy transfer (EET) coupling in naphthalene-bridge-naphthalene systems in gas phase and in solution. ZINDO and TDDFT response schemes are compared using both an exact and an approximate solution. The approximate solution based on a perturbative approach uses the single chromophore properties to reconstruct the real system coupling thus neglecting possible through-bond effects which conversely are accounted for in the exact solution. The comparison of the results of the two approaches with the experiments allows a detailed analysis of the relative importance of through-bond and through-space effects as well as a more complete understanding of the modifications in the EET coupling with the size of the system, the chromophore-chromophore distance, and solvation.
%8 2005
%@ 0002-7863