Abstract
The methodology of natural bond orbital (NBO) analysis has been applied to the study of alkyl and cycloalkyl radicals with the objective of finding relationships between donor/acceptor computed stabilization energies and isotropic Fermi contact couplings (HFCs). A linear correlation was found between computed β-C–H hyperfine coupling constants and 2nd order perturbation energies, i.e. hyperconjugation. A linear correlation was established between HFCs and the complete range of cos 2 θ of dihedral angles defined by the orbital axes of 2pC-radicals with vicinal β-C–H * bonds. The dominant spin transmission mechanism is attributed to hyperconjugation with smaller contributions from spin polarization.
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