Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer Quantumchemical Simulations /

• Main Author: Ziems, Karl Michael (Author, http://id.loc.gov/vocabulary/relators/aut)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Wiesbaden : Springer Fachmedien Wiesbaden : Imprint: Springer Spektrum, 2019.
• Edition: 1st ed. 2019.
• Series: BestMasters,
• Subjects: Chemoinformatics.; Physical chemistry.; Renewable energy resources.; Computer Applications in Chemistry.; Physical Chemistry.; Renewable and Green Energy.

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...

Table of Contents:

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