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Photophysics And Photochemistry Of A Bodipy?based Photosensitizer - ENG

Quantumchemical Simulations
$1,100.00
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ISBN: 9783658261887
Formato: Page Fidelity
Idioma: Inglés
Editorial: Springer Nature
Tema: Ciencia
Subtema: Química física y teórica
Año de publicación: 2019-04-24

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.

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