Molecular Orbital Interpretation of Infrared Absorption Frequencies. III. Nitrobenzene Derivatives, Cyano Compounds and an Application of Mutual Additive Substituent Parameters to Benzophenone Derivatives

抄録

The frequencies of the asymmetric stretching vibrations of NO₂ groups of para-and met■-substituted nitrobenzenes and of the stretching vibrations of C≡N groups of aliphatic and aromatic cyano compounds were satisfactorily correlated with their respective π bond orders calculated by the HMO method employing the MASP technique. The usefulness of the application of this technique to the HMO calculation of such aromatic systems as benzophenone derivatives is also described.