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Modeling Diarylethene Excited States with Ab Initio Tools: From Model Systems to Large Multimers

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Photon-Working Switches

Abstract

In this chapter, we provide a review of theoretical works performed with first-principle approaches focusing on the understanding, rationalization, and improvement of diarylethene photochromes. This contribution is divided into two large parts. The first is devoted to high-level theoretical calculations (e.g., multiconfigurational wavefunction approaches) along with non-adiabatic dynamic simulations, performed on model molecules. These studies deliver an accurate picture of the photochemistry, notably by allowing the characterization of conical intersections, and provide a deep understanding of the excited-state reactivity, but at the price of using simplified chemical models. In a second stage, we describe some of the investigations performed on more realistic molecules, but with less accurate theories, typically time-dependent density functional theory. These latter works yield more qualitative insights but nevertheless allow to optimize several properties of diarylethene monomers and multimers.

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Acknowledgements

The authors acknowledge their coauthors on the subject (alphabetical order): S. Aloïse (Lille), M. Bearpark (London), B. Lasorne (Montpellier), F. Maurel (Paris), D. Mendive-Tapia (Montpellier), C. Michaux (Namur), M. Olivucci (Siena), E.A. Perpète (Namur), and M. Robb (London). A.F. acknowledges the European Research Council (ERC—Marches 278845) for his postdoctoral grant. D.J. acknowledges the European Research Council (ERC) and the Région des Pays de la Loire for financial support in the framework of a Starting Grant (Marches—278845) and a recrutement sur poste stratégique, respectively.

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Authors and Affiliations

  1. LCPQ, UMR CNRS 5626, Université de Toulouse, 3—Bat. 3R1b4, 118 route de Narbonne, 31062, Toulouse, France

    Martial Boggio-Pasqua

  2. ITODYS, UMR CNRS 7086, Université Paris Diderot, Sorbonne Paris Cité, 15 rue Jean Antoine de Baif, 75205, Paris Cedex 13, France

    Aurélie Perrier

  3. Institut de Recherche de Chimie Paris, CNRS—Chimie Paris Tech, PSL Research University, 11 Rue Pierre et Marie Curie, 75231, Paris Cedex 05, France

    Aurélie Perrier

  4. CEISAM, UMR CNRS 6230, Université de Nantes, 2, rue de la Houssinière, 44322, Nantes, France

    Arnaud Fihey & Denis Jacquemin

  5. Institut universitaire de France, 103, blvd Saint-Michel, 75005, Paris, France

    Denis Jacquemin

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  1. Martial Boggio-Pasqua
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Correspondence to Denis Jacquemin .

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  1. Yokohama National University, Yokohama, Kanagawa, Japan

    Yasushi Yokoyama

  2. École normale supérieure de Cachan, Université Paris-Saclay, Cachan, France

    Keitaro Nakatani

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Boggio-Pasqua, M., Perrier, A., Fihey, A., Jacquemin, D. (2017). Modeling Diarylethene Excited States with Ab Initio Tools: From Model Systems to Large Multimers. In: Yokoyama, Y., Nakatani, K. (eds) Photon-Working Switches. Springer, Tokyo. https://doi.org/10.1007/978-4-431-56544-4_16

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