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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
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Volume 228, Issue 2-3


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, Volume 228, Issue 2-3, Pages 243–251, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2014-0457.

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