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. 2008 Dec 18;131(1):200–211. doi: 10.1021/ja806693s

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′
a

The protons for which the hfc are computed are marked in Figure 6.