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. Author manuscript; available in PMC: 2011 Oct 20.
Published in final edited form as: J Am Chem Soc. 2010 Oct 20;132(41):14447–14456. doi: 10.1021/ja104118r

Table 2.

Selected bond distances and angles for the DFT optimized complexes and experimental x-ray structure. Bond distances are in Å and bond angles in degrees.

6-Coordinated (Ni3) 5-Coordinated (Ni4)
Model complex Exper. Model complex Exper.
Ni-Oeq 2.12 2.1 2.11 2.1
Ni-Oax 2.14 2.1 2.07 2.1
Ni-Oax,2 2.22 2.1 NA NA
Ni-N1 2.14 2.1 2.08 2.1
Ni-N2 2.12 2.1 2.15 2.1
Ni-N3 2.13 2.1 2.01 2.1
Oeq-O1 2.59 2.5 2.64 3.2
Oeq-O2 NA NA 2.81 2.6
O1-O3 NA NA 2.53 3.3
Oax- Ni- Oax,2 171.69 175.05 NA NA
Oax- Ni- Oeq 92.29 (79.84) 82 (93) 95.03 71
Oax- Ni- N1 86.72 (89.42) 94 (87) 96.05 79
Oax- Ni- N2 95.84 (92.02) 89 (96) 92.78 102
Oax- Ni- N3 88.40 (94.35) 92 (87 95.82 91
4-Coordinated (Ni1) 4-Coordinated (Ni2)
Model complex Exper. Model complex Exper.
Ni-S 2.25 2.3 2.26 2.3
Ni-N1 1.91 2.1 1.97 2.1
Ni-N2 2.00 2.1 2.00 2.1
Ni-N3 1.95 2.1 1.92 2.1