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Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins

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Published/Copyright: February 7, 2014
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 228 Issue 2-3

Abstract

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
Received: 2013-9-30
Accepted: 2013-12-4
Published Online: 2014-2-7
Published in Print: 2014-3-28

©2014 Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Thomas Wolff
  4. Application of NIR-Photopolymers in the Graphic Industry: From Physical Chemistry to Lithographic Applications
  5. Investigation of Molecular Solvents and Ionic Liquids with a Dual Probe
  6. A Versatile Approach for a Variety of Amphiphilic Nanoparticles: Semiconductor – Plasmonic – Magnetic
  7. Fluorescent Nanocrystals for Biomedical Applications
  8. The Influence of Sodium Dodecyl Sulfate on the Photoionization of the Ruthenium(tris)bipyridine Dication
  9. Application of Photochemistry in Synthesis of Smart Nanocomposite Hydrogels
  10. Stereoselective Di-pi-Methane Rearrangement of a BINOL-Substituted Dibenzobarrelene Derivative
  11. Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
  12. Thermoresponsive Core-Shell Microgels. Synthesis and Characterisation
  13. Electrodeposition of Alloys; Application of the Markov Chain Model to Intermetallic Compounds
  14. Surface Characterization of Electron Irradiated Polymer Brushes
  15. A Mechanistic Study of Photoinduced Electron Transfer from Triplet Erythrosin to Various Quinones Using Time Resolved Absorption and ESR-CIDEP Measurements
https://doi.org/10.1515/zpch-2014-0457
Keywords for this article
Coumarin; Photoexcitation Spectra; Linear-Response Theory; Molecular-Dynamics Simulations

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Thomas Wolff
  4. Application of NIR-Photopolymers in the Graphic Industry: From Physical Chemistry to Lithographic Applications
  5. Investigation of Molecular Solvents and Ionic Liquids with a Dual Probe
  6. A Versatile Approach for a Variety of Amphiphilic Nanoparticles: Semiconductor – Plasmonic – Magnetic
  7. Fluorescent Nanocrystals for Biomedical Applications
  8. The Influence of Sodium Dodecyl Sulfate on the Photoionization of the Ruthenium(tris)bipyridine Dication
  9. Application of Photochemistry in Synthesis of Smart Nanocomposite Hydrogels
  10. Stereoselective Di-pi-Methane Rearrangement of a BINOL-Substituted Dibenzobarrelene Derivative
  11. Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
  12. Thermoresponsive Core-Shell Microgels. Synthesis and Characterisation
  13. Electrodeposition of Alloys; Application of the Markov Chain Model to Intermetallic Compounds
  14. Surface Characterization of Electron Irradiated Polymer Brushes
  15. A Mechanistic Study of Photoinduced Electron Transfer from Triplet Erythrosin to Various Quinones Using Time Resolved Absorption and ESR-CIDEP Measurements
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