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Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

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Abstract

Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl containing carotenoids: echinenone, canthaxanthin, astaxanthin, fucoxanthin, capsanthin and capsorubin. Their excitation properties are investigated by means of a hybrid density functional theory (DFT) and multireference configuration interaction (MRCI) approach to elucidate the role of the carbonyl group: the bright transition is of ππ* character, as expected, but the presence of a C[double bond, length as m-dash]O moiety reduces the energy of nπ* transitions which may become closer to the ππ* transition, in particular as the conjugation chain decreases. This can be related to the presence of a low-lying charge transfer state typical of short carbonyl-containing carotenoids. The DFT/MRCI results are finally used to benchmark single-reference time-dependent DFT-based methods: among the investigated functionals, the meta-GGA (and in particular M11L and MN12L) functionals show to perform the best for all six investigated systems.

Graphical abstract: Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

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Publication details

The article was received on 04 May 2017, accepted on 15 Jun 2017 and first published on 15 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02941A
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

    R. Spezia, S. Knecht and B. Mennucci, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP02941A

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