A series of Cu(III)-OH complexes supported by differently substituted bis(carboxamido)pyridine ligands is modeled to identify factors affecting electronic structure and hydrogen atom transfer reactivity. Activation of hydrocarbon substrates is inferred to be influenced by a combination of many factors, including overall charge state, counterion nature (when present), solvation, attractive and repulsive steric interactions, and quantum mechanical tunneling along the reaction coordinate.
Bibliographical noteFunding Information:
This work was supported as part of the Inorganometallic Catalyst Design Center, an EFRC funded by the Department of Energy, Office of Basic Energy Sciences (DE-SC0012702). We thank also the Minnesota Supercomputing Institute at the Univ. of Minnesota for providing resources that contributed to the research results reported in this paper.
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