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OverviewKarl 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. Full Product DetailsAuthor: Karl Michael ZiemsPublisher: Springer Fachmedien Wiesbaden Imprint: Springer Spektrum Edition: 1st ed. 2019 Weight: 0.454kg ISBN: 9783658261870ISBN 10: 3658261870 Pages: 139 Publication Date: 06 May 2019 Audience: Professional and scholarly , Professional & Vocational Format: Paperback Publisher's Status: Active Availability: Manufactured on demand  We will order this item for you from a manufactured on demand supplier. Table of ContentsTheoretical Background of Quantum Chemistry.- Computational Details.- Results for Heavy Atom Mechanism.- Results for Chemical Reduction Mechanism.ReviewsAuthor InformationKarl 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. Tab Content 6Author Website:Countries AvailableAll regions |
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