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. Author manuscript; available in PMC: 2010 Oct 5.
Published in final edited form as: Inorg Chem. 2009 Oct 5;48(19):9155–9165. doi: 10.1021/ic9008784

Table 6.

Experimental and Computed Quadrupole Splittings (OLYP).

Complex Iron center Exp.a T (K) Exp.a |ΔEQ|(mms−1) Gas phase COSMO
η ΔEQ (mms−1) η ΔEQ(mms−1)
[Fe(SEt)4]1− Fe3+ 4.2 0.620 0.12 −0.37 0.09 −0.29
[FeS4C8O4]2− Fe2+ 4.2 3.97 0.39 3.26 0.26 3.22
[Fe(SPh)4]2− Fe2+ 4.2 3.24 0.54 −2.73 0.58 −2.70
[Fe(H2O)5NO]2+ {FeNO}7 80 2.1 0.02 −2.44 0.07 −2.29
[Fe(NO)(dtci-Pr2)2]b {FeNO}7 4.2 0.890 0.28 0.63 0.30 0.68
[Fe(SPh)2(NO)2]1− {Fe(NO)2}9 4.2 0.692 0.32 −0.26 0.45 −0.25
[Fe(SC2H3N3)(SC2H2N3)(NO)2] {Fe(NO)2}9 296 1.118 0.77 0.68 0.99 0.59
[Fe2S2(S2-o-xyl)2]2− 2*Fe3+ 4.2 0.36 0.31 −0.37 0.18 −0.38
[Fe2S2(OPh-p-CH3)4]2− 2*Fe3+ 4.2 0.32 0.43 0.43 0.95 0.32
[Fe2S2(C4H4N)4]2− 2*Fe3+ 77 0.49 0.87 0.34 0.85 0.39
[Fe2(NO)2(Et-HPTB)(O2CPh)]2+ {FeNO}7 4.2 1.44 0.25 −1.19 0.28 −1.32
[Fe(NO)2{Fe(NO)(N (CH2CH2S)3)}-S, S′] {FeNO}7 77 1.04 0.88 −0.63 0.94 0.58
{Fe(NO)2}9 77 1.15 0.87 0.83 0.88 −0.87
[Fe4S4(SPh)4]2− 4*Fe2.5+ 4.2 1.07 0.81 0.87d 0.92 1.11
[Fe4S4(OPh)4]2− 4*Fe2.5+ 4.2 1.21 0.17 1.01 0.27 0.97
[Fe4S4(SPh)2Cl2]2− c 2*Fe2.5+-SPh 4.2 0.9 0.43 0.78 0.81 0.70
2*Fe2.5+-Cl 4.2 1.22 0.06 0.95 0.09 0.91
[Fe4S4(OPh)2Cl2]2− c 2*Fe2.5+-OPh 4.2 1.01 0.28 0.99 0.44 0.88
2*Fe2.5+-Cl 4.2 1.28 0.04 1.03 0.07 1.07
[Fe4S4Cl4]2− 4*Fe2.5+ 4.2 1.09 0.15 0.99 0.09 0.96
[Fe4S4(SCH2COOEt)4]2− 4*Fe2.5+ 78 0.81 0.67 0.68 0.96 0.65
[Fe4(NO)4(μ3-S)4] 4*{FeNO}7 78 1.473 0.12 −1.10 0.15 −1.09
[Fe4(NO)4(μ3-S)4]− e 2*{FeNO}7.5 RT 0.935 0.41 1.18 0.42 1.19
2*{FeNO}7 RT 0.935 0.13 −0.62 0.08 −0.64
[Fe4(NO)7(μ3-S)3]− {FeNO}7 78 0.802 0.00 −0.38 0.00 −0.38
3*{Fe(NO)2}9 78 0.895 0.06 0.36 0.10 0.40
Mean Absolute Errorf 0.28 0.28
a

For references, see Table 1.

b

Experimental data from Fe(NO)(dtcEt2)2.

c

Assignment of experimental values based on assignment of isomer shifts, Table 4.

d

BS state exhibits two positive and two negative ΔEQ, therefore averaging is performed over the absolute value.

e

Only one reported experimental value, but the two nonequivalent centers are compared individually.

f

Mean absolute errors were computed based on absolute values of quadrupole splittings.