Mechanistic insight into Cu/Ag-cocatalyzed C–H activation of arenes with oxygen as the terminal oxidant

Abstract

The possible transition states of C–H activation on the dehydrogenate coupling of arenes with alcohols employing Ag(I) additives were investigated using B3LYP density functional theory. The AgOTf salt with Cu(OAc)₂ was identified as the most active catalyst. The facile occurrence of the studied reactions is supported by the low activation energies of their respective transition states.