Carboxyl-functionalized flavin as efficient heavy-atom-free triplet photosensitizers: a theoretical investigation
Abstract
. The high triplet excited state population at steady state and the triplet quantum yield of 7McFL, comparable to that of DBFL, suggest its superiority as an efficient heavy-atom-free triplet sensitizer for photocatalytic applications. These findings highlight the ability of carboxyl groups to enhance spin-orbit coupling, promoting ISC and triplet quantum yields of these photosensitizers. We expect that these findings will help in the design of novel flavin-based triplet sensitizers for photoredox catalytic organic transformations.
Fields of Study & Subjects
Photochemistry and Electron Transfer Studies
Photodynamic Therapy Research Studies
Luminescence and Fluorescent Materials
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 20
- Pages
- 12551–12562
- Publication date
- 1 January 2026
- Language
- EN