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. Author manuscript; available in PMC: 2018 Jul 4.
Published in final edited form as: Inorg Chem. 2017 Apr 24;56(10):5892–5901. doi: 10.1021/acs.inorgchem.7b00525

Table 3.

Calculated Mulliken Spin Densities for Complexes 1–6

iron dipyrrin chloride tert-butoxide
1 3.72 0.14 0.13
2 3.71 0.08 0.10, 0.10
3 3.68 0.07 0.09, 0.12
4 4.08 0.34 0.29, 0.28
5 4.07 0.27 0.23 0.38
6 4.08 0.19 0.33, 0.33