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. 2020 Aug 5;59(16):11514–11527. doi: 10.1021/acs.inorgchem.0c01320

Figure 5.

Figure 5

Proposed electronic structure as interpreted from IAOIBO localized orbitals of the BS7-235 broken-symmetry determinant for both FeVco and FeMoco computational models. Left: [V-CO3]2– 181-atom-QM-region-optimized QM/MM model. Right: 254-atom-QM-region-optimized QM/MM model of FeMoco (from a previous study).34 The values in the boxes give the population of the localized orbitals (see Figures S21–23 for the localized orbitals) that indicate the magnitude of delocalization of the minority spin electrons between atoms as well as delocalization between the heterometal (Mo/V) and Fe ions.