Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer

Quantumchemical Simulations

  • Karl Michael Ziems

Part of the BestMasters book series (BEST)

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Karl Michael Ziems
    Pages 1-7
  3. Karl Michael Ziems
    Pages 9-44
  4. Karl Michael Ziems
    Pages 45-52
  5. Karl Michael Ziems
    Pages 53-74
  6. Karl Michael Ziems
    Pages 75-83
  7. Karl Michael Ziems
    Pages 85-87
  8. Karl Michael Ziems
    Pages 89-91
  9. Karl Michael Ziems
    Pages 93-95
  10. Back Matter
    Pages 97-139

About this book


Karl Michael Ziems investigates a meso-mesityl-2,6-Iodine substituted Boron Dipyrromethene (BODIPY) dye regarding its functionality as photosensitizer in a two-component light-driven hydrogen evolution. The author uses quantum chemical calculations performed at the time-dependent density functional (TDDFT) and multi-state restricted active space perturbation theory through second-order (MS-RASPT2) level of theory. The light-induced processes associated with the formation of the active photosensitizer, i.e., by means of charge separation, as well as the population of undesired degradative pathways are elucidated. Hereby, the two proposed and investigated mechanisms are based on a heavy atom effect of iodine in the (excited) singlet/triplet manifold and preliminary reduction (of the dye) by a sacrificial electron donor and subsequent photoexcitation.

  • Theoretical Background of Quantum Chemistry
  • Computational Details
  • Results for Heavy Atom Mechanism
  • Results for Chemical Reduction Mechanism
Target Groups
Academics, researchers, and students in the fields of chemistry, especially computational chemistry, and physics

The Author
Karl Michael Ziems obtained his Master of Science in chemistry at the Friedrich Schiller University Jena, and conducted his Master’s thesis in the field of quantum chemistry. Currently, he studies theoretical and computational chemistry at the University of Oxford.


BODIPY‐Based Photosensitizer Photophysics Photochemistry Computational Chemistry Quantum Chemistry Photocatalysis Multiconfigurational Methods Density Functional Theory

Authors and affiliations

  • Karl Michael Ziems
    • 1
  1. 1.SelbGermany

Bibliographic information

  • DOI
  • Copyright Information Springer Fachmedien Wiesbaden GmbH, part of Springer Nature 2019
  • Publisher Name Springer Spektrum, Wiesbaden
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-658-26187-0
  • Online ISBN 978-3-658-26188-7
  • Series Print ISSN 2625-3577
  • Series Online ISSN 2625-3615
  • Buy this book on publisher's site
Industry Sectors
Chemical Manufacturing