Skip to main content
. Author manuscript; available in PMC: 2011 Jul 16.
Published in final edited form as: J Org Chem. 2010 Jul 16;75(14):4737–4741. doi: 10.1021/jo1005747

Table 1.

Hydrogen Hyperfine Couplingsa for Nitroxides 5–8

Rigid Symmetry-averaged
5 6 7 8 5 6 7 8
Axial –CH3 0.286 0.277 0.314 0.286 -0.073 -0.083 -0.045 -0.064
Axial –CH3 0.286 0.202 0.199 0.240 -0.073 -0.105 -0.045 -0.064
Equatorial –CH3 -0.431 -0.413 -0.404 -0.415 -0.073 -0.083 -0.127 -0.102
Equatorial –CH3 -0.431 -0.442 -0.452 -0.443 -0.073 -0.105 -0.127 -0.102
Axial >CH2 -0.295 -0.288 -0.337 -0.324 0.041 0.006 0.120 0.079
Axial >CH2 -0.295 -0.272 -0.272 -0.271 0.041 0.192 -0.031 0.079
Equatorial >CH2 0.374 0.655 0.577 0.483 0.041 0.192 0.120 0.022
Equatorial >CH2 0.378 0.300 0.210 0.315 0.041 0.006 -0.031 0.022
Linewidth 1.44 1.46 1.44 1.43 0.27 0.43 0.37 0.32
a

Calculated with Gaussian-03 or Gaussian-09 at the ublyp3/TZVP//ub3lyp/6-31G* level. Values of AH are in Gauss. Linewidth contributions from the hydrogens are calculated from the hydrogen hyperfine second moment.