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فوتوفیزیک و فتوشیمی شیمی حساس کننده به نور مبتنی بر BODIPY - شبیه سازی کوانتومی
فوتوفیزیک و فتوشیمی شیمی حساس کننده به نور مبتنی بر BODIPY - شبیه سازی کوانتومی

Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer - Quantumchemical Simulations
نویسنده: Karl Michael Ziems
سال انتشار: 2019
تعداد صفحات: 143
زبان فایل: English
فرمت فایل: pdf
حجم فایل: 3MB
قیمت: 200,000ريال

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Publisher : Springer Spektrum

ISBN-10 : 3658261870

ISBN-13 : 978-3658261870

ASIN : B07R3RFMB7

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.