06/2012

Development of new catalyst systems is essential to the expansion of the scope of transformations possible in C–H functionalization. This collaborative report from the Musaev and Blakey groups details a study into the development of a new class of ruthenium-based catalysts.

The mechanisms and controlling factors of intra- and intermolecular C–H bond amination catalyzed by cationic bis-imido complex [(Pybox)Ru(NSO3CH2CH2CH2R)2Cl]+ (1_R, where R = H, Ph) were elaborated at the density functional level.

Experimental and theoretical studies were used to learn more about the mechanism present in this transformation.