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Issue 3, 2017
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Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

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Abstract

Dithienylethenes (DTEs) can be assembled to form supramolecular multiphotochromic systems that are highly functional molecular architectures of potential interest for building complex optoelectronic devices. Yet even simple DTE dimers relying on an organic linker may suffer from a partial photoactivity, i.e., only one of the two switches does isomerise. Experimentally, this limited photochromism has been attributed to an excited state energy transfer (EET) between the two DTEs of the multimer; this EET taking place instead of the desired photoinduced cyclisation of the DTE. However, no clear evidences of this phenomenon have been provided so far. In this work we propose the first rationalisation of this potential parasite photoinduced event using a computational approach based on Time-Dependent Density Functional Theory (TD-DFT) for the calculation of the electronic coupling in DTE dimers. Besides quantifying EET in several systems, we dissect the role of through-bond and through-space mechanisms on this process and clarify their dependence on both the nature and length of the bridge separating the two photochromes. The theoretical data obtained in this framework are in full agreement with the experimental outcomes and pave the way toward a molecular design of coupled, yet fully functionals, DTE-based multiswitches.

Graphical abstract: Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

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Publication details

The article was received on 01 Nov 2016, accepted on 15 Dec 2016 and first published on 19 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP07458H
Citation: Phys. Chem. Chem. Phys., 2017,19, 2044-2052
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    Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

    A. Fihey, R. Russo, L. Cupellini, D. Jacquemin and B. Mennucci, Phys. Chem. Chem. Phys., 2017, 19, 2044
    DOI: 10.1039/C6CP07458H

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