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Issue 21, 2018
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Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

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Abstract

Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach. In the case of TD-DFT calculations solvent effects were included using the linear-response (LR), corrected linear response (cLR) and state specific (SS) Polarizable Continuum Model (PCM). We show that range-separated functionals give results in reasonable agreement with coupled cluster methods but both tend to overestimate excitation energies. Furthermore, we show that the SS-PCM approach is unable to provide a quantitative description of solvent effects in these systems, especially for the highly challenging charge-separated charge-transfer state. In contrast, the QM-informed MM approach gives results in good agreement with experiment and we propose a scheme which can be used to directly compare theoretically obtained spectra with experimental ones.

Graphical abstract: Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

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Publication details

The article was received on 22 Mar 2018, accepted on 27 Apr 2018 and first published on 12 May 2018


Article type: Paper
DOI: 10.1039/C8CP01877D
Citation: Phys. Chem. Chem. Phys., 2018,20, 14537-14544
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    Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

    F. de Jong, M. Feldt, J. Feldt and J. N. Harvey, Phys. Chem. Chem. Phys., 2018, 20, 14537
    DOI: 10.1039/C8CP01877D

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