Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. III. Discussions on the Substituent Shielding Parameter and π-Electron Charge Density

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Abstract

The revised substituent shielding parameter has been proposed in ortho and meta 1H shift for estimating the π-electron charge densities in substituted benzene series, and, also the resonance contribution has been proved to be a dominant factor in determining the meta 1H shift. The π-electron charge density calculated from simple sum rule of the revised shielding parameter showed passable agreement with those from HMO treatment.

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