New catalysts for activation and functionalization of alkane CH bonds

We will report here first principles predictions (d. functional theory with solvation) of the structures, mechanisms, and activation barriers for the catalytic activation and functionalization of alkane CH bonds for new candidates for sol. catalysts Collaborators: Mu-Jeng Chang, Robert (Smith) Nielsen, Ross Fu, Samantha Johnson. This work was supported by the Center for Catalytic Hydrocarbon Functionalization, an Energy Frontier Research Center, DOE DE-SC0001298, Chevron USA Inc (Robert Saxton and Oleg Mironov) and the National Science Foundation (CHE-1214158, Carol Bessel and Carlos Murillo).