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. Author manuscript; available in PMC: 2026 Jul 9.
Published in final edited form as: J Inorg Biochem. 2025 Sep 24;274:113054. doi: 10.1016/j.jinorgbio.2025.113054

Table 2.

Computationally and experimentally obtained structural metrics of complexes 1 and 2.

DFT (B3LYP)#
 DFT (TPSS)*
 EXAFS*
1 2 3 1 2 1 2
d[Fe-Neq] 2.24, 2.24, 2.20, 2.20 2.23, 2.24, 2.19, 2.18 2.24, 2.27, 2.18, 2.17 2.22, 2.22, 2.19, 2.19 2.21, 2.21, 2.17, 2.17 – –
d[Fe-Neq] avg 2.22 2.21 2.22 2.21 2.19 – 2.16
d[Fe-Nax] 2.32 – 2.41 2.26 – – –
d[Fe-N] avg 2.24 – 2.25 2.22 – 2.17 –
d[Fe—O] 1.79 1.74 1.80 1.82 1.76 1.81 1.77
d[Fe—Cr] 3.63 3.54 3.64 3.62 3.52 3.65 3.58
∠[Fe-O-Cr] 179.4 171.0 179.4 177.1 172.6 – –
#

This work.

*

[23,24].