Ionic interactions. Part 1.—Theoretical study of effect of solvent on electron spin density distribution of various benzosemiquinone radical ions

Abstract

The origin of the variation in the proton hyperfine coupling constants of various methyl substituted p-benzosemiquinones are investigated using unrestricted Hartree-Fock wave functions in the Pariser-Parr-Pople approximation scheme for the integrals. Three different models were studied and it is concluded that the sensitivity of the electron spin resonance spectrum to solvent arises from a combination of the molecular asymmetry and an asymmetric solvation.