Excited state dynamics of thiophene and bithiophene: New insights into theoretically challenging systems

Antonio Prlj, Basile F E Curchod*, Clémence Corminboeuf

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

39 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)14719-14730
Number of pages12
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number22
DOIs
Publication statusPublished - 14 Jun 2015

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