Table 4.
Select density functional theory parameters for MauG heme B
| Distance from Fe (Å)
|
Löwdin spin densitya
|
|||||
|---|---|---|---|---|---|---|
| Nporb | OTyr | NHis | Fe | Tyr | Por | |
| Fe(II) | 2.00 | 2.02 | 1.99 | 0 | 0 | 0 |
| Fe(III) | 2.01 | 1.89 | 2.02 | 0.92 | 0.11 | −0.08 |
| Fe(IV) | 2.00 | 1.85 | 1.99 | 1.34 | 0.50 | 0.01 |
| Valence Mulliken population analysisc (Fe, Tyr)
|
||||
|---|---|---|---|---|
| dxz | dyz | dz2 | dx2−y2 | |
| Fe(II) | – | – | 71.2, 9.7 | 58.7, 1.4 |
| – | – | 71.2, 9.7 | 58.7, 1.4 | |
| Fe(III) | – | – | 60.7, 18.0 | 63.8, 0.1 |
| – | 63.3, 13.0 | 63.6, 17.5 | 67.7, 0.2 | |
| Fe(IV) | – | – | 58.1, 13.3 | 53.7, 0.1 |
| 68.4, 5.2 | 42.4, 47.1 | 63.1, 11.7 | 64.3, 0.1 | |
Por octamethylporphyrin
a
The Löwdin spin density of NHis does not vary significantly and has been omitted
b
Average of equatorial Fe–Npor distances
c
For each oxidation state the α and β values are given in the first row and the second row, respectively