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. Author manuscript; available in PMC: 2018 Dec 13.
Published in final edited form as: J Am Chem Soc. 2017 Dec 1;139(49):18024–18033. doi: 10.1021/jacs.7b09560

Table 3.

Selected metrics for optimized geometries of closed (3, 3a, 3b and 5) and open core models (4 and 4a). Atomic numbering as indicated for the closed core structures (left) and open core structures (right).

graphic file with name nihms921183u2.jpg
Model Stot(Sloc) Fe1-Fe2 (Å) Fe1-O1 (Å) Fe2-O1 (Å) Fe1-O2 (Å) Fe2-O2 (Å) Fe2-O3 (Å) Fe1-O-Fe2 (°)
3 0 (1,1) 2.72 1.778 1.823 1.823 1.778 - 98.33
3a 0(2,2) 2.63 1.769 1.813 1.813 1.769 - 94.85
3b1 0(1,1) 2.65 1.777 2.05 2.05 1.777 - 87.45
4 2(1,1) 3.29 1.853 1.814 1,756 - 1.681 128,23
4a 4(2,2) 3.39 1.761 1.885 1.750 - 1.668 136,83
5 0 (2,2) 2.74 1.797 1.814 1.816 1.814 - 98.9
1

For model 3b the Fe-O core distances were fixed and the remaining ligands were allowed to optimize