Table 5.
Comparison of Deviations from Experiment of Selected Calculated Average Bond Distances (Å) and Angles (°) of Selected Mono- and Polynuclear Fe Structures of this Studya
| OLYP | B3LYP | B3LYP-D | Experiment | ||
|---|---|---|---|---|---|
| [Fe(SEt)4]− | Fe–S | +0.061 | +0.052 | +0.042 | 2.269 |
| S–C | −0.033 | −0.026 | −0.028 | 1.880 | |
| [FeS4C8O4]2− | Fe–S | +0.011 | +0.060 | +0.055 | 2.389 |
| S–C | +0.011 | +0.016 | +0.018 | 1.688 | |
| [Fe(NO)(dtci-Pr2)2] | Fe–S | +0.016 | +0.056 | +0.054 | 2.288 |
| Fe–N | −0.008 | +0.083 | +0.081 | 1.676 | |
| N–O | +0.032 | +0.027 | +0.026 | 1.161 | |
| [Fe(SC2H3N3)(SC2H2N3)(NO)2] | Fe–S | +0.039 | +0.084 | +0.068 | 2.308 |
| Fe–N | −0.002 | +0.083 | +0.079 | 1.673 | |
| N–O | +0.028 | +0.023 | +0.023 | 1.154 | |
| [Fe2S2(C4H4N)4]2− | Fe–Fe | +0.086 | +0.177 | +0.157 | 2.677 |
| Fe–S | +0.037 | +0.068 | +0.063 | 2.191 | |
| Fe-S-Fe | +1.5 | +3.3 | +2.8 | 75.1 | |
| [Fe(NO)2{Fe(NO)(N(CH2CH2S)3)}-S,S′] | Fe–Fe | +0.051 | +0.282 | +0.269 | 2.766 |
| Fe–S | +0.029 | +0.103 | +0.095 | 2.297 | |
| Fe-S-Fe | +0.6 | +4.73 | +4.7 | 73.43 | |
| [Fe4S4Cl4]2− | Fe–Fe | +0.005 | +0.159 | +0.216 | 2.700 |
| Fe–S3 | +0.017 | +0.0643 | +0.070 | 2.2893 | |
| [Fe4(NO)4(μ3-S)4] | Fe–Fe | −0.016 | +0.208 | +0.245 | 2.651 |
| Fe–S3 | −0.010 | +0.0943 | +0.1013 | 2.2173 | |
| [Fe4(NO)4(μ3-S)4]− | Fe–Fe | +0.015 | +0.208 | +0.255 | 2.688 |
| Fe–S | +0.008 | +0.1073 | +0.1123 | 2.2313 |
a
OLYP, B3LYP and B3LYP-D values use the STO-TZP basis set with a COSMO representation of the solvent. See Computational Methods for further details.