Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer

1. Front Matter

   Pages i-xiii

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2. The Introduction

   • Karl Michael Ziems

   Pages 1-7

3. Theory

   • Karl Michael Ziems

   Pages 9-44

4. Computational Details

   • Karl Michael Ziems

   Pages 45-52

5. Results for non-reduced singlet system

   • Karl Michael Ziems

   Pages 53-74

6. Results for reduced doublet system

   • Karl Michael Ziems

   Pages 75-83

7. Conclusion

   • Karl Michael Ziems

   Pages 85-87

8. Summary

   • Karl Michael Ziems

   Pages 89-91

9. Zusammenfassung

   • Karl Michael Ziems

   Pages 93-95

10. Back Matter

    Pages 97-139

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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.

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

• Selb, Germany

  Karl Michael Ziems

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.

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