Photophysics and Photochemistry of a BODIPY¿Based Photosensitizer

Quantumchemical Simulations
1. Auflage 2019
ISBN: 978-3-658-26187-0
Verlag: Springer

Buch, Englisch, 139 Seiten, Paperback, Format (B × H): 148 mm x 210 mm, Gewicht: 212 g

Reihe: BestMasters

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.

Zielgruppe

Research

Autoren/Hrsg.

Ziems, Karl Michael

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Technische Wissenschaften Energietechnik | Elektrotechnik Alternative und erneuerbare Energien
• Naturwissenschaften Chemie Physikalische Chemie
• Wirtschaftswissenschaften Wirtschaftssektoren & Branchen Energie- & Versorgungswirtschaft Energiewirtschaft: Alternative & Erneuerbare Energien

Inhaltsverzeichnis

Theoretical Background of Quantum Chemistry.- Computational Details.- Results for Heavy Atom Mechanism.- Results for Chemical Reduction Mechanism.

Über Autor(innen)

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.