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. Author manuscript; available in PMC: 2015 Apr 9.
Published in final edited form as: Chem Rev. 2014 Mar 3;114(7):3659–3853. doi: 10.1021/cr400327t

Figure 132.

Figure 132

DFT-calculated reactivity of the Cu(II)2O core with CH4. (A) Reaction coordinate of H-atom abstraction from CH4 by Cu(II)2O. (B) SOMOs at the transition state. CH4 approach is shown in the plane (Left) and below the plane of the figure (Right). (Reprinted with permission from Ref. 39.)