Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 22, 2015
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
11 Mar 2015
Accepted
08 May 2015
First published
11 May 2015

Phys. Chem. Chem. Phys., 2015,17, 14719-14730
Article type
Paper
Author version available

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

Social activity

Search articles by author

Spotlight

Advertisements