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. Author manuscript; available in PMC: 2015 Dec 28.
Published in final edited form as: Dalton Trans. 2014 Oct 14;43(48):17949–17963. doi: 10.1039/c4dt02483d

Table 7.

Selected Bond Lengths (Å) for [MnIII(O2)(TpiPr2)(pziPr2H)] for fully-optimized coordinates, unmodified XRD coordinates, and hydrogen-optimized coordinates.

Full Optimization H-Oa N-H O-O Mn-O Mn-O
blue 1.891 1.039 1.450 1.910 1.858
brown 1.890 1.039 1.450 1.858 1.910
XRD Coordinates22 H-O N-H O-O Mn-O Mn-O
blue 2.156 0.975 1.434 1.880 1.844
brown 2.464 0.977 1.429 1.850 1.851
Hydrogen Optimized H-O N-H O-O Mn-O Mn-O
blue 2.017 1.033 1.434 1.880 1.844
brown 2.414 1.026 1.429 1.850 1.851
a

H-O bond length listed is the shortest of the H-O bond lengths calculated.