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Issue 22, 2015
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Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

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Abstract

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics analysis of these systems utilizing reliable electronic structure approaches is currently lacking, with earlier pictures of the photochemistry of these systems being conceived based upon high-level static computations or lower level dynamic trajectories. Here a detailed surface hopping molecular dynamics of thiophene and bithiophene using the algebraic diagrammatic construction to second order (ADC(2)) method is presented. Our findings illustrate that ring puckering plays an important role in thiophene photochemistry and that the photostability increases when going upon dimerization into bithiophene.

Graphical abstract: Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

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Publication details

The article was received on 11 Mar 2015, accepted on 08 May 2015 and first published on 11 May 2015


Article type: Paper
DOI: 10.1039/C5CP01429H
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Citation: Phys. Chem. Chem. Phys., 2015,17, 14719-14730
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    Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

    A. Prlj, B. F. E. Curchod and C. Corminboeuf, Phys. Chem. Chem. Phys., 2015, 17, 14719
    DOI: 10.1039/C5CP01429H

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