Theoretical Considerations Concerning Hammett's Equation. II. Calculation of σ-Values for Toluene and Naphthalene

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Abstract
The electron distributions in toluene and naphthalene are calculated by the LCAO MO method. The Coulomb integrals of the methyl carbon atom in toluene and the central atoms in naphthalene are assigned small increments which are justified by qualitative reasoning. These increments are treated as empirical parameters and adjusted to give the best correlation between electron densities and Hammett's σ‐values. The parameters so derived are shown to obey the expected qualitative relations and lead to a good correlation of electron densities and σ‐values.

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