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. Author manuscript; available in PMC: 2016 Dec 16.
Published in final edited form as: J Am Chem Soc. 2015 Dec 4;137(49):15558–15566. doi: 10.1021/jacs.5b10763

Table 1.

Hyperfine Interactions of Relaxed RNR-Intermediate X

Hyperfine Coupling/MHz RNR-X
17Ow 17OBr 57Fe(IV) 57Fe(III) 14N(III)Cb 14N(III)Rc 14N(IV)Cc

A P A A A A P A A

A1 −34.1 0.07 [5]a +26.3 −74.8 +12.8 −0.40 0.58
A2 −23.6 −0.38 −21.4 +38.4 −72.0 +11.8 −0.73 1.04
A3 −18.6 0.51 −21.4 +37.1 −73.7 +17.1 +1.13 0.66

aiso −25.4 − [12.6] a +33.9 −73.5 +13.9 - 0.76 ~ 1.4
a

Estimated.

b

Tensors coaxial; Euler angles [α=0°, β=6°, γ=51°], as previously defined.36,37

c

Calculated from parameters for 15N isotopomer by scaling with ratio of nuclear g-factors.