Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing-Reference-Cited by-同舟云学术

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

Published:2017 Issue:37 Volume:19 Page:25662-25670
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Schnappinger Thomas¹²³⁴,Kölle Patrick¹²³⁴,Marazzi Marco⁵⁶⁷⁸⁹^ORCID,Monari Antonio⁵⁶⁷⁸⁹^ORCID,González Leticia¹⁰¹¹¹²¹³¹⁴^ORCID,de Vivie-Riedle Regina¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Ludwig-Maximilians-Universität München

3. 81377 Munich

4. Germany

5. Université de Lorraine-Nancy

6. TMS

7. SRSMC

8. Boulevard des Aiguillettes

9. 54506 Vandoeuvre-Lès-Nancy

10. Institute of Theoretical Chemistry

11. Faculty of Chemistry

12. University of Vienna

13. 1090 Vienna

14. Austria

Abstract

Ab initio on-the-fly molecular dynamics reveals that excited thiophene decays via low lying conical intersections and via intersystem crossing. Open-ring structures are responsible for the observed long life times.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05061E

Reference48 articles.

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3. Low-bandgap thiophene dendrimers for improved light harvesting

4. Thiophene-based conjugated oligomers for organic solar cells

5. Molecular Design and Ordering Effects in π-Functional Materials for Transistor and Solar Cell Applications

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