Hyperconjugation and Proton Hyperfine Interaction: Angular Dependence

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Abstract
Proton hyperfine splitting arising from the hyperconjugation mechanism has been investigated for methyl substituted conjugated radicals and ions. In this case, these molecular species have been treated by dividing them into two groups, i. e. the methyl substituent and the conjugated system. The total wave functions were obtained by using the first order perturbation. The result indicates that the coupling constant from the hyperconjugation mechanism is proportional to the unpaired π-electron density of atom bonded to the methyl substituent and also depends on the orbital energy of the unpaired π-electron. Angular dependence of the coupling constant arising from the relative orientation of the methyl substituent to the conjugated system has also been discussed. Some applications to several semiquinone ions, toluene ions, ethyl radical and a radical in irradiated polyethylene were made.

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