In a combined DFT and TDDFT approach we examine the insertion of molecular oxygen into M-R bonds (M = Pt, Pd, Rh; R = H, CH3). The observed mechanisms vary widely depending on the identity of the metal, oxidation state and ancillary ligands. The simulated mechanisms that are accessible for these systems include radical H/CH3 abstraction, O2 migratory insertion, reductive elimination/oxidative addition and radical processes initiated both chemically and photolytically. Through this work we hope to gain insight into the factors involved in mechanistic determination with the ultimate goal of designing ligand frameworks to target specific mechanisms and thus avoid potential pitfalls.

Activation of molecular oxygen by transition metal complexes

251st National Meeting (2016)

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