Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

See all formats and pricing
More options …
Volume 228, Issue 2-3 (Mar 2014)


Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins

Jan-Ole Joswig / Tommy Lorenz / Gotthard Seifert
Published Online: 2014-02-07 | DOI: https://doi.org/10.1515/zpch-2014-0457


In this contribution, we add theoretical investigations to an experimental study on the photocleavage of coumarin, 6-methylcoumarin, 6-dodecylcoumarin monomers and several syn or anti, head-to-head or head-to-tail isomers. Using a density-functional tight-binding method together with a linear-response extension, we were able to calculate the photoexcitation spectra of all molecules in their optimized geometries. Additional molecular-dynamics simulations of the molecules in the gas phase, gave access to the structural changes due to thermal vibrations and to the influence on the excitation spectra. The sampled photoexcitation spectra are comparable to the experimentally measured data. Moreover, we could show that the dimerization reaction can be monitored by recording the changes of the spectra.

Keywords: Coumarin; Photoexcitation Spectra; Linear-Response Theory; Molecular-Dynamics Simulations

About the article

Accepted: 2013-12-04

Received: 2013-09-30

Published Online: 2014-02-07

Published in Print: 2014-03-28

Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2014-0457.

Export Citation

©2014 Walter de Gruyter Berlin/Boston. Copyright Clearance Center

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Laetitia Korchia, Vincent Lapinte, Christophe Travelet, Redouane Borsali, Jean-Jacques Robin, and Cécile Bouilhac
Soft Matter, 2017, Volume 13, Number 25, Page 4507
Man Jiang, Nicholas Paul, Nikolai Bieniek, Tiago Buckup, Norbert Hampp, and Marcus Motzkus
Phys. Chem. Chem. Phys., 2017, Volume 19, Number 6, Page 4597
Laetitia Korchia, Cécile Bouilhac, Jean-Jacques Robin, and Vincent Lapinte
European Polymer Journal, 2017, Volume 88, Page 636

Comments (0)

Please log in or register to comment.
Log in