In this study, electron density difference maps (EDDMs) and effective oxidation states analyses (EOS) were used to scrutinize the electronic structure changes upon photoabsorption and succeeding redox events of the oxidative and reductive quenching cycle of transition metal photoredox catalysts based on ruthenium(II). In addition, we present excited-state redox potentials predicted based on an unexplored computational protocol that directly accounts for the  Gibbs free energy of the triplet metal-to-ligand charge transfer state 3MLCT. The analysis by EDDMs and EOS revealed the characteristic features of metal- and ligand-centered reductions and oxidations, disclosing active redox participation of these fragments in each step of the photoredox cycle.

Insights into the quenching cycles of ruthenium photoredox catalysts through density difference and effective oxidation state analyses

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.