Skip to main content
. 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 7.

Temperature Dependence of Quadrupole Splittings.55,51,63

Complex Exp |ΔEQ| (mms−1)
300 K 77 K 4.2 K Calc 0 Ke
[Fe(NO)(dtci-Pr2)2]a 0.89 0.87 0.89 0.68
[Fe4S4(SPh)4]2− 0.63 0.93 1.07 1.11
[Fe4S4Cl4]2− 0.38 0.67 1.09 0.96
[Fe4S4(SPh)2Cl2]2− b 0.39 0.64 0.90 0.70
0.60 0.96 1.22 0.91
[Fe4S4(OPh2)Cl2]2− b -c 0.78 1.01 0.88
-c 1.09 1.28 1.07
[Fe4(NO)4(μ3-S)4] 1.448 1.473d 1.461 1.09
MAEf
All 0.38 0.16 0.20
Nonnitrosyl Cubanes 0.42 0.12 0.17
Nitrosyl 0.28 0.28 0.29
a

Experimental data for [Fe(NO)(dtcEt2)2].

b

Two distinct iron sites were observed experimentally.

c

Not determined.

d

78 K.

e

COSMO calculated DFT results.

f

MAE = Mean absolute error.