title: Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems.
abstract: 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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, 56126 Pisa, Italy.
authors.forename: Carles
authors.initials: C
authors.lastname: Curutchet
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci