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. Author manuscript; available in PMC: 2012 Nov 7.
Published in final edited form as: Inorg Chem. 2011 Oct 5;50(21):10919–10928. doi: 10.1021/ic201477n

Figure 4.

Figure 4

Principal component orientations of the g, AMo,, and AC tensors for XO Inhibited superimposed on the DFT calculated β-LUMO wavefunction. The largest component of AMo (AMomax) is oriented 4.75° off of the Mo≡O bond. The largest component of AC (ACmax) forms a 160° angle with AMomid (see text).