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Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

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Abstract

With the help of time-dependent density functional theory coupled to an implicit solvation scheme (the polarisable continuum model), we have investigated the singlet–singlet Excitation Energy Transfer (EET) process in a panel of large BODIPY–macrocycle dyads. We have first considered different strategies to compute the electronic coupling in a representative BODIPY–zinc porphyrin assembly and, next evaluated the performances of the chosen computational protocol on several BODIPY–porphyrinoid molecular architectures for which the EET rate constants have been experimentally measured. This step showed the robustness of our approach, which is able to reproduce the magnitude of the measured rate constants in most cases. We have finally applied the validated methodology on newly designed dyads combining a BODIPY unit and an azacalixphyrin macrocycle, a recently synthesised porphyrin analogue that displays exceptional optical properties. This work allowed us to propose new molecular architectures presenting improved properties and also to highlight the interest of using azacalixphyrin as a building block in molecular light-harvesting antennas.

Graphical abstract: Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

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Publication details

The article was received on 06 Oct 2017, accepted on 15 Dec 2017 and first published on 15 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP06814J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

    C. Azarias, L. Cupellini, A. Belhboub, B. Mennucci and D. Jacquemin, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP06814J

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