In ChemPhysChemAs a fruitful collaboration with the Kirchner group, we looked into the aggregation of triarylamine radical cation photocatalysts with arene substrates in super-oxidation reactions by molecular dynamics simulations.
The pi-stacking interactions were overwhelmingly preferred and the assemblies were found to stick together for >60 ps, plenty of time for their photoexcitation and photochemistry to occur 'inner sphere'! The assemblies were longer-lived in MeCN and DCM compared to DMF, explaining the solvent dependency of these reactions.
Congrats to the team!
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