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.
|Autori interni:||MENNUCCI, BENEDETTA|
|Autori:||C. CURUTCHET; MENNUCCI B|
|Titolo:||Towards a molecular scale interpretation of Excitation Energy Transfer in solvated bichromophoric systems|
|Anno del prodotto:||2005|
|Digital Object Identifier (DOI):||10.1021/ja055489g|
|Appare nelle tipologie:||1.1 Articolo in rivista|