Electronic ground state conformers of beta-carotene and their role in ultrafast spectroscopy

Autor(en)

Vladimir Lukes, Niklas Christensson, Franz Milota, Harald Kauffmann, Jürgen Hauer

Abstrakt

We present a study of ground state conformations of all-trans beta-carotene using Density Functional Theory (DFT). To reproduce the carotenoid spectrum, the DFT approach was combined with the Multi-Reference Configuration Interaction. Our results show that the global minimum corresponds to an asymmetric structure where the b-ionone rings are twisted with respect to the polyene chain. The next higher-lying conformer is more s-cis symmetric and is populated at room temperature (30%). We discuss the relation of these conformers to S* and show that our model readily explains the temperature dependence and the narrowing of the ground state bleach at long population times.

Organisation(en)

Elektronische Materialeigenschaften

Externe Organisation(en)

Slovak University of Technology in Bratislava, Universität Wien, Technische Universität Wien

Journal

Chemical Physics Letters

Band

506

Seiten

122-127

Anzahl der Seiten

6

ISSN

0009-2614

DOI

https://doi.org/10.1016/j.cplett.2011.02.060

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie, 1030 Physik, Astronomie, 103040 Photonik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/056e26fc-bf90-44aa-bcfe-d0ccd379840c