Abstract
Abstract ESR spectra were obtained for phenyl nitric oxide radicals derived from phenyl hydroxylamines by oxidation with benzoyl peroxide, and the variation of hyperfine splitting constants with solvent was examined. Hyperfine splitting constants of nitrogen and NH proton varied with the polarity and hydrogen-bonding nature of solvent. This variation was explained by molecular orbital theory where the Coulomb integral of oxygen atom is assumed to vary with solvent. The sigma-pi parameters, QNH (in aH(NH)=ρNQNH), QN and Qo (in aN=ρNQN+ρOQO), were determined from experimental splitting constants of nitrogen and NH proton and the spin density calculated by McLachlan’s method. The values QNH=27.5, QN=30.5 QO=−13.6 were obtained and the latter two values could be used to calculate the nitrogen hyperfine splitting constant for diphenyl nitric oxide radical.
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