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. Author manuscript; available in PMC: 2011 Sep 20.
Published in final edited form as: Inorg Chem. 2010 Sep 20;49(18):8310–8322. doi: 10.1021/ic100870v

Table 1.

57Fe hyperfine parameters of 1-F and 1-OH and related complexes. Experimental 4.2 K data were analyzed with eq 1.

Site System δ
(mm/s)		 ΔEQ
(mm/s)		 η Ax/gnβn
(T)a 		Ay/gnβn
(T)a 		Az/gnβn
(T)a 		Aiso/gnβn
(T)
FeIII 1-F 0.45 1.50 4.3 −52(2)b −49(2) −46(2) −48.7
1-OH 0.40 −0.60 5.1 −52(2) −52(2) −43(2) −49.2
RNR R2 Int. Xc 0.56 −0.90 0.5 −54.1 −52.6 −53.4 −53.4
5d 0.48 1.60 1.0 −47 −47 −47 −47
6e 0.50 1.30 1.6 −49 −49 −49 −49
7f 0.56 0.90 −0.3 −55 −51 −55 −53.7
FeIV 1-F 0.10 0.60 −0.7 27(2)b 19(2) 31(2) 25.5
1-OH 0.09 −0.40 10.0 29(2) 18(3) 23(2) 23.6
RNR R2 Int. Xc 0.26 −0.60 2.7 20.0 26.8 26.8 24.5
5d 0.08 0.50 1.0 15 27 27 23
6e 0.10 1.14 0.1 17 25 20 21
7f 0.19 0.80 −1.0 19 27 17 21
a

Because the g-tensors of 1-OH and 1-F are isotropic, the coordinates x, y, and z of the FeIII and FeIV sites cannot be related experimentally for samples containing randomly oriented molecules. However, they become correlated through the De/J mixing when the data are analyzed with eq 4. We have labeled the coordinates such that they agree best with the DFT results. The coordinates of complexes 5–7 and intermediate X have not been correlated and are probably better labeled with 1, 2, 3 rather than x,y,z.

b

The uncertainties of the individual A-tensor components are estimated to be ± 2 T. However, the Aiso values are better than ± 0.5 T.

c

Data from ref. 17.

d

Data from ref. 40.

e

Data from ref. 42.

f

Data from ref. 51.