|
Showing 1 - 1 of
1 matches in All Departments
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.
|
|
Email address subscribed successfully.
A activation email has been sent to you.
Please click the link in that email to activate your subscription.