DFT structural optimisation and calculated UV-Vis-NIR/orbitals
Fe dimer computational model · Model
Dimer model {Fe(Hdhbq)2}2 and Fe2(dhbq)(Hdhbq)2(H2O)4 frontier orbitals; code/functional not specified in extracted text
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| calculated main absorption assignment | main absorption band attributed mainly to HOMO-to-LUMO transition | — | — | Caption Qualitative | 15 · Calculated UV-Vis-NIR spectra · Figure S12 |
| DFT-optimised axial coordination | oxygen atom of dhbq coordinates to one side of axial site | — | — | Text Qualitative | 3 · Results and Discussion · Figure S9 |
| EXAFS RDF fit R-factor | R-factor was 0.0163 | — | — | Text Exact Reported | 13 · RDF fitting · Figure S10 |