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Dissecting the nature of exciton interactions in ethyne-linked tetraarylporphyrin arrays

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We investigate how electronic energy transfer in a series of three ethyne-linked Zinc- and free base-tetraarylporphyrin dimers is tuned by the type of linker and by substitution on the porphyrin rings. We use TD-DFT combined with a recently developed fully polarizable QM/MM/PCM method. This allows us to dissect the bridge-mediated contributions to energy transfer in terms of superexchange (through-bond) interactions and Coulomb (through space) terms mediated by the polarizability of the bridge. We explore the effects of the substituents and of the bridge-chromophore mutual orientation on these contributions. We ﬁnd that bridge-mediated superexchange contributions largely boost energy transfer between the porphyrin units. When the effect of the solvent is also considered through PCM, we ﬁnd good agreement with the through-bond versus through-space contributions determined experimentally, thus indicating the need to properly include both solvent and bridge effects in the study of energy transfer in bridged molecular dyads.

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Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)

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Dissecting the nature of exciton interactions in ethyne-linked tetraarylporphyrin arrays