Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems

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 has important role in thiophene photochemistry and that the photostability increases when going upon dimerization into bithiophene.


Published in:
Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry, 17, 14719-14730
Year:
2015
Publisher:
Cambridge, Royal Society of Chemistry
ISSN:
1463-9076
Keywords:
Laboratories:




 Record created 2015-05-06, last modified 2018-03-17


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