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.

1. Handb. Conduct. Polym., ed. T. A. Skotheim and J. R. Reynolds, CRC Press, Boca Raton, FL, 3rd edn, 2007

2. Handbook of Thiophene-Based Materials: Applications in Organic Electronics and Photonics, ed. I. F. Perepichka and D. F. Perepichka, John Wiley & Sons Ltd, Chichester, UK, 2007

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

Cited by 35 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Probing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy;The Journal of Chemical Physics;2023-07-19

2. Excited State Dynamics of Dibenzothiophene Derivatives;The Journal of Physical Chemistry B;2023-06-22

3. Energy-dependent timescales in the dissociation of diiodothiophene dication;Physical Chemistry Chemical Physics;2023

4. The structure of liquid thiophene from total neutron scattering;Physical Chemistry Chemical Physics;2023

5. Solar cells: Organic photovoltaic solar cells;Theoretical and Computational Photochemistry;2023