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. Author manuscript; available in PMC: 2015 May 5.
Published in final edited form as: Chemistry. 2014 Apr 16;20(19):5584–5591. doi: 10.1002/chem.201304115

Figure 4.

Figure 4

Geometry optimized cyclic Zr-C7 and acyclic Zr-L7 complexes. The arrows indicate the two open alkyl chains. Carbon in green, oxygen in red, nitrogen in blue and central zirconium in grey color (hydrogen atoms not shown). Average NO-Zr bond length is 2.169 Å in Zr-L7 and 2.167 Å in Zr-C7 and average CO-Zr bond length is 2.289 Å in Zr-L7 and 2.296 Å in Zr-C7. These calculated bond lengths are all comparable to those determined by X-ray diffraction of the crystalline Zr(Me-AHA)4 (NO-Zr = 2.183 Å and CO-Zr = 2.204 Å). The coordinates of the complexes and ligands discussed in this paper are all available in supporting information.