Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer

Quantumchemical Simulations

Karl Michael Ziems (Autor)

Buch | Softcover

XIII, 139 Seiten

2019 | 1st ed. 2019
Springer Fachmedien Wiesbaden GmbH (Verlag)
978-3-658-26187-0 (ISBN)

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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.

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.

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

Erscheinungsdatum	08.05.2019
Reihe/Serie	BestMasters
Zusatzinfo	XIII, 139 p. 1 illus.
Verlagsort	Wiesbaden
Sprache	englisch
Maße	148 x 210 mm
Gewicht	212 g
Themenwelt	Mathematik / Informatik ► Informatik
	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Technik ► Elektrotechnik / Energietechnik
Schlagworte	BODIPY-Based Photosensitizer • BODIPY‐Based Photosensitizer • Computational Chemistry • density functional theory • Multiconfigurational Methods • photocatalysis • photochemistry • photophysics • Quantum Chemistry
ISBN-10	3-658-26187-0 / 3658261870
ISBN-13	978-3-658-26187-0 / 9783658261870
Zustand	Neuware