Mechanism of homogeneous Ir(III) catalyzed regioselective arylation of olefins

The mechanism of hydroarylation of olefins by a homogeneous Ph-Ir(acac)2(L) catalyst is elucidated by first principles quantum mechanical methods (DFT), with particular emphasis on activation of the catalyst is discussed. Electron-withdrawing substituents on the acac ligands are good modifications for catalysts with higher activity.