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. Author manuscript; available in PMC: 2011 Jul 5.
Published in final edited form as: Inorg Chem. 2010 Jul 5;49(13):6172–6187. doi: 10.1021/ic100846b

Figure 11.

Figure 11

QM/MM optimized geometries of three low energy linkage isomers of LMeFe(N3Ad): (a) sextet (κN1), (b) quartet (κN3), and (c) quartet η2. QM atoms are shown as spheres, and MM atoms are shown in wireframe. Hydrogens omitted from figure for clarity.