C−C and C−H Bond Activation Reactions in N-Heterocyclic Carbene Complexes of Ruthenium

Abstract
Thermolysis of Ru(PPh3)3(CO)H2 with the N-heterocyclic carbene bis(1,3-(2,4,6-trimethylphenyl)imidazol-2-ylidene) (IMes) results in C−C activation of an Ar−CH3 bond in one of the mesityl rings of the carbene ligand. Upon addition of IMes to Ru(PPh3)3(CO)H2 at room temperature in the presence of an alkene, C−H bond activation is observed instead. The thermodynamics of these C−C and C−H cleavage reactions have been probed using density functional theory.