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. Author manuscript; available in PMC: 2012 Jan 1.
Published in final edited form as: Faraday Discuss. 2011;148:11–108. doi: 10.1039/c005500j

Fig. 33.

Fig. 33

DFT calculated reactivity of CuII2O with methane (A), the LUMOs at the H-Atom abstraction TS; note that the top wavefunction is polarized towards the H-C bond of CH4, (B), and schematic of the Cu(I)-oxyl (C). Reproduced with permission from reference 72, © 2009 the National Academy of Sciences of the United States of America.