Abstract:We present a computational study of methane hydroxylation by oxygen-bound monocopper complexes with the twin goals of resolving the active site identity and preferred mechanism of CH activation. Oxyl ([Cu(II)O(Im)3]+) and superoxo ([Cu(II)OO(Im)3]+) monocopper centers coordinated to three imidazole N-donors are investigated. Constrained density functional theory (CDFT) is necessary to overcome delocalization errors inherent to DFT and generate catalyst geometries with physically meaningful charge and spin at t… Show more
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