We will report here first principles predictions (density 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 soluble catalysts Collaborators: Mu-Jeng Chang, Robert (Smith) Nielsen, Ross Fu, Samantha JohnsonThis 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).

New catalysts for activation and functionalization of alkane CH bonds

248th National Meeting (2014)

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