TABLE 1.
Center |
g tensors |
Molybdenum coupling constantsa |
1H coupling constantsa |
e-ea | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
g1 | g2 | g3 | gave | A1 | A2 | A3 | A1 | A2 | A3 | ||
MoVH, 150 Kb,c | 2.009 | 2.001 | 1.992 | 2.000 | 138d | 82 | 45 | 18 | 21 | 18 | |
MoVD, 150 Kb,c | 2.009 | 2.001 | 1.992 | 2.000 | 139 | 84 | 49 | ||||
MoVD, 60 Kb,c | 2.009 | 2.001 | 1.991 | 2.000 | 139 | 85 | 44 | ||||
MoVD, 20 Kb,c | 2.009 | 2.001 | 1.992 | 2.001 | 138 | 84 | 46 | 19 | |||
Fe/S1, 100 Kc | 2.001 | 1.946 | 1.918 | 1.955 | |||||||
Fe/S2, 60 Kc | 2.017 | 1.947 | 1.933 | 1.966 | |||||||
Fe/S3, 20 Kc | 2.044 | 1.937 | 1.898 | 1.959 | 19d | ||||||
Fe/S4, 20 Ke | 2.095c | 1.888 | 1.862 | 1.948 | |||||||
Fe/S4′, 20 Ke | 2.095c | 1.885 | 1.882 | 1.954 |
a In MHz; in the absence of multifrequency data, coupling constants are approximate.
b Euler angles (α = 10.8°, β = 0.2°, γ = 152.5°) were fixed during simulations; in the absence of multifrequency data, angles are approximate.
c g tensor uncertainty, ± 0.001.
d Fixed during simulations.
e g tensor uncertainty not determined (see text).