Correlation of Hammett's σ-Values with Electron Densities Calculated by Molecular Orbital Theory
- 1 February 1952
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 20 (2), 279-284
- https://doi.org/10.1063/1.1700392
Abstract
It is shown that Hammett's σ‐values can be correlated with electron densities calculated by the MO LCAO method. Since Coulomb and exchange integrals for atoms other than carbon are not accurately known, an absolute calculation of σ's is not possible. Nevertheless, σ‐values permit derivation of a self‐consistent and reasonable set of parameters which can be used to calculate reasonable values for absorption frequencies, mesomeric moments, and orienting power of the substituents.Keywords
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