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Issue 10, 2011
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Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad

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Abstract

The ability of Förster theory to describe electronic energy transfer rates, and their solvent-dependence, have been studied theoretically in a series of 15 solvents of varying degrees of polarity for a rigid closely-spaced dyad, constituted by two boron dipyrromethene dyes, which was recently studied experimentally by Harriman & Ziessel, Photochem. Photobiol. Sci., 2010, 9, 960. We use time-dependent density functional theory calculations coupled to the polarizable continuum model to analyse the solvent-dependence of the spectroscopic and energy transfer properties of the system. This methodology allows us to examine the impact of the solvent on both electronic (solvent screening) and structural (dipole separation and orientation) factors by consistently incorporating solvent effects in the determination of molecular geometries, transition densities, and electronic couplings. In addition, we analyse the impact of bridge-mediated contributions to the electronic interaction between the dyes. We are therefore able to assess whether a Förster-type point-dipole approximation is valid for the molecular system studied.

Graphical abstract: Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad

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Publication details

The article was received on 12 May 2011, accepted on 20 Jun 2011 and first published on 20 Jul 2011


Article type: Paper
DOI: 10.1039/C1PP05141E
Citation: Photochem. Photobiol. Sci., 2011,10, 1602-1609
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    Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad

    S. Caprasecca, C. Curutchet and B. Mennucci, Photochem. Photobiol. Sci., 2011, 10, 1602
    DOI: 10.1039/C1PP05141E

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