An estimation of the magnitudes of the contributions from spin polarization and from hyperconjugation to the hyperfine splitting constant of an hydroxylic proton

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Abstract
Proton hyperfine splitting constants of monoprotonated p-benzosemiquinone are presented for a range of solvents and sample-temperatures. The dependences of these splittings upon temperature, together with the assumption that the hydroxyl group can be described as a torsional harmonic oscillator, are used to evaluate an equation linking aOH, the hyperfine splitting constant of the hydroxylic proton, in gauss, with ρO and ρC, the spin densities on the hydroxyl oxygen and on the adjacent carbon atoms, and θ, the dihedral angle between the O—H bond and the plane of the aromatic ring.[Formula: see text]Experimental evidence of a positive contribution to aOH is obtained from the spectra of monoprotonated durosemiquinone in tri-n-butylphosphate at elevated temperatures.

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