Table 1.
Iron complexes studied with DFT(OLYP/STO-TZP) calculations.
| Complex | Structure refa | S | Pt. Gr.b | Fe oxidation state | Fe spin pop.c | Ref.d |
|---|---|---|---|---|---|---|
| [Fe(SEt)4]− | CANDAW1 | 5/2 | C1 | Fe3+ | 3.79 | 40,41 |
| [FeS4C8O4]2− | PTSQFE10 | 2 | C1 | Fe2+ | 3.57 | 42 |
| [Fe(SPh)4]2− | PTHPFE10 | 2 | C1 | Fe2+ | 3.45 | 42 |
| [Fe(H2O)5NO]2+ | - | 3/2 | C1 | {FeNO}7 | 3.55 | 53 |
| [Fe(NO)(dtci-Pr2)2]e | PRCBFE | 1/2 | C1 | {FeNO}7 | 1.32 | 54,55 |
| [Fe(SPh)2(NO)2]− | SI58 | 1/2 | C1 | {Fe(NO)2}9 | 1.57 | 58 |
| [Fe(SC2H3N3)(SC2H2N3)(NO)2] | EYABOV | 1/2 | C1 | {Fe(NO)2}9 | 1.75 | 56,57 |
| [Fe2S2(S2-o-xyl)2]2− | XLDTSF | 0 | Cs | Fe3+ | 3.50 | 43,44,45 |
| Fe3+ | −3.50 | |||||
| [Fe2S2(OPh-p-CH3)4]2− | GIBCUP | 0 | Cs | Fe3+ | 3.68 | 45 |
| Fe3+ | −3.68 | |||||
| [Fe2S2(C4H4N)4]2− | CONSED10 | 0 | C2v | Fe3+ | 3.67 | 45 |
| Fe3+ | −3.67 | |||||
| [Fe2(NO)2(Et-HPTB)(O2CPh)]2+ | SI59 | 0 | C1 | {FeNO}7 | 3.47 | 59 |
| {FeNO}7 | −3.47 | |||||
| [Fe(NO)2{Fe(NO)(N(CH2CH2S)3)}-S, S′] | SI60 | 1 | C1 | {FeNO}7 | 2.61 | 60 |
| {Fe(NO)2}9 | −1.31 | |||||
| [Fe4S4(SPh)4]2− | FEMJAI02 | 0 | C1 | Fe2.5+ | 3.17 | 48,51 |
| Fe2.5+ | 3.18 | |||||
| Fe2.5+ | −3.17 | |||||
| Fe2.5+ | −3.18 | |||||
| [Fe4S4(OPh)4]2− | CAPGAB | 0 | C1 | Fe2.5+ | 3.34 | 49 |
| Fe2.5+ | 3.35 | |||||
| Fe2.5+ | −3.36 | |||||
| Fe2.5+ | −3.36 | |||||
| [Fe4S4(SPh)2Cl2]2− | CIYKUQ | 0 | C1 | Fe2.5+ | 3.27 | 51 |
| Fe2.5+ | 3.32 | |||||
| Fe2.5+ | −3.27 | |||||
| Fe2.5+ | −3.33 | |||||
| [Fe4S4(OPh)2Cl2]2− | CIYLAX | 0 | C1 | Fe2.5+ | 3.34 | 51 |
| Fe2.5+ | 3.35 | |||||
| Fe2.5+ | −3.34 | |||||
| Fe2.5+ | −3.34 | |||||
| [Fe4S4Cl4]2− | NUSROI | 0 | C2v | 2*Fe2.5+ | 3.33 | 50,51 |
| 2*Fe2.5+ | −3.33 | |||||
| [Fe4S4(SCH2CO2Et)4]2− | CEQYAY | 0 | C2 | 2*Fe2.5+ | 3.28 | 52 |
| 2*Fe2.5+ | −3.28 | |||||
| [Fe4(NO)4(μ3-S)4] | KOCBUZ | 0 | C2v | 2*{FeNO}7 | 1.22 | 62,63 |
| 2*{FeNO}7 | −1.22 | |||||
| [Fe4(NO)4(μ3-S)4]− g | BIBMOO | 1/2 | C2v | 2*{FeNO}7.5 | 1.94 | 64 |
| 2*{FeNO}7 | −1.29 | |||||
| [Fe4(NO)7(μ3-S)3]− h | LAHSIW | 0 | C3v | {FeNO}7 | −1.18 | 63,65 |
| 3*{Fe(NO)2}9 | 0.62 |
a
Cambridge ID or reference to cif file (SI = Supplementary Information).
b
Point group symmetry used in the calculations.
c
Mulliken spin population (OLYP/COSMO).
d
References for crystal structures and Mössbauer parameters.
e
dtc = dithiocarbamate.
f
Et-HPTB = N, N, N′, N′-tetrakis-(N-ethyl-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane.
g
Oxidation state assignment depends on electronic state.
h
Not included in the isomer shift fit.