Table 1. Calculated g-Tensors and Isotropic Fermi-Contact Couplings (in Gauss) for Selected Hydrogen Atoms for All Systems Shown in Figure 6a.
g-tensor components | isotropic hfc (Gauss) | ||||||||
---|---|---|---|---|---|---|---|---|---|
structure | g11 | g22 | g33 | gav | H(C1′) | H(C2′) | H(C4′) | H(C5′) | other |
a | 2.0022 | 2.0032 | 2.0042 | 2.0032 | −0.8 | +28.5 | +20.6 | +0.4 +0.6 | |
b | 2.0023 | 2.0038 | 2.0097 | 2.0052 | +24.0 | −16.7 | −0.2 | +0.4 −0.01 | |
c | 2.0021 | 2.0032 | 2.0039 | 2.0030 | −0.6 | +33.8 +13.0 | +22.7 | −0.4 −0.7 | |
d | 2.0021 | 2.0054 | 2.0071 | 2.0049 | +2.8 | +3.9 +1.9 | − | +12.6 +0.1 | |
e | 2.0021 | 2.0025 | 2.0026 | 2.0024 | +30.7 | −20.0 | +1.2 | −0.1−0.1 | |
f | 2.0026 | 2.0031 | 2.0040 | 2.0031 | +6.8 | +1.6 +0.7 | − | +0.3 +9.5 | |
g | 2.0022 | 2.0039 | 2.0047 | 2.0036 | +8.3 | −1.8 | +14.1 | −0.5 +0.9 | |
h | 2.0028 | 2.0043 | 2.0076 | 2.0049 | +1.0 | −1.8 | +1.3 | +0.1 −0.1 | −11.6 (H(C5)) +1.6 (H(C6)) |
i | 2.0022 | 2.0030 | 2.0039 | 2.0030 | +1.0 | +17.3 | +21.0 | +0.6 −1.0 | |
j | 2.0021 | 2.0036 | 2.0038 | 2.0032 | − | +2.3 | +21.9 | −0.2 −0.7 | +0.2 (H(OC2)) |
k | 2.0032 | 2.0046 | 2.0065 | 2.0047 | +1.0 | −7.2 | +5.0 | −0.3 −0.1 | −5.7 (H(C5)) |
l | 2.0038 | 2.0059 | 2.0070 | 2.0056 | +80.4 | −6.3 | +21.8 | +2.4 −0.7 | |
m | 2.0026 | 2.0043 | 2.0047 | 2.0039 | +7.5 | −0.7 | +9.7 | −0.1 −0.5 | |
n | 2.0022 | 2.0043 | 2.0058 | 2.0041 | +21.0 | −12.8 | +3.4 | −0.13 +0.04 | |
o | 2.0022 | 2.0046 | 2.0072 | 2.0047 | +20.6 | − | +3.3 | −0.3 −0.1 | |
p | 2.0021 | 2.0045 | 2.0074 | 2.0047 | +4.5 | − | +21.7 | −0.5 −0.7 | |
q | 2.0022 | 2.0062 | 2.0076 | 2.0053 | +8.3 | − | +8.0 | −0.3 −0.3 | |
exp. | 2.0021 | 2.0061 | 2.0072 | 2.0051 | two couplings (8.5, 11.4 Gauss) to C1′/C4′ |
The protons for which the hfc are computed are marked in Figure 6.