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

Prlj, Antonio; Curchod, Basile F.E.; Corminboeuf, Clemence

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.

Citation

Prlj, A., Curchod, B. F., & Corminboeuf, C. (2015). Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics, 17(22), 14719-14730. https://doi.org/10.1039/c5cp01429h

• Journal Article Type: Article
• Acceptance Date: May 8, 2015
• Online Publication Date: May 11, 2015
• Publication Date: 2015-06
• Deposit Date: Nov 6, 2017
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Electronic ISSN: 1463-9084
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 17
• Issue: 22
• Pages: 14719-14730
• DOI: https://doi.org/10.1039/c5cp01429h