title: Modeling excitation energy transfer in multi-BODIPY architectures.
abstract: The excitation energy transfer (EET) allowing the concentration of the energy has been investigated in several multi-BODIPY architectures with the help of an approach coupling time dependent density functional theory to an implicit solvation scheme, the polarizable continuum model. We have first considered several strategies to compute the electronic coupling in a dyad varying the size of the donor/acceptor units, the bridge, the geometries and conformations. We have next studied the electronic coupling in three different architectures for which the EET rate constants have been experimentally measured both from luminescence and transient absorption data and from Förster theory. A good agreement with experimental values was obtained. Finally, in an effort to further improve these systems, we have designed several series of BODIPY triads, investigating the effect of acidochromism, core modifications, the position of the linkage and chemical substitutions on the EET coupling and rate constant. We show that several architectures allow us to increase the EET rate by one order of magnitude compared to the original compound.
authors.affiliation: Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), UMR CNRS no. 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, France. Denis.Jacquemin@univ-nantes.fr.
authors.forename: Cloé
authors.initials: C
authors.lastname: Azarias
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy. Benedetta.Mennucci@unipi.it.
authors.forename: Roberto
authors.initials: R
authors.lastname: Russo
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy. Benedetta.Mennucci@unipi.it.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Cupellini
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy. Benedetta.Mennucci@unipi.it.
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci
authors.affiliation: Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), UMR CNRS no. 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, France. Denis.Jacquemin@univ-nantes.fr and Institut Universitaire de France, 1 rue Descartes, F-75231 Paris Cedex 05, France.
authors.forename: Denis
authors.identifier: http://orcid.org/0000-0002-4217-0708
authors.initials: D
authors.lastname: Jacquemin