Photophysics and Photochemistry of a BODIPY-Based Photosensitizer : Quantumchemical Simulations (BestMasters) （2019. xiii, 139 S. XIII, 139 p. 1 illus. 210 mm）

Ziems, Karl Michael

SPRINGER, BERLIN; SPRINGER FACHMEDIEN WIESBADEN; SPRI（2019発売）

SPRINGER, BERLIN; SPRINGER FACHMEDIEN WIESBADEN; SPRI（2019発売）

• 製本 Paperback:紙装版/ペーパーバック版
• 商品コード 9783658261870

Full Description

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.

Contents

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