Rank correlation of AM1 and PM3 derived molecular electrostatic potentials (RACEL) with Hammett σp-parameters
- 1 January 1992
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 1,p. 37-39
- https://doi.org/10.1039/c39920000037
Abstract
Spearman non-parametric correlation coefficients obtained by comparison of the rank order of Hammett σp-parameters and the value of AM1 and PM3 derived molecular electrostatic potentials calculated for a range of para-substituted benzoic acids and amines show a chemically significant three-dimensional spatial distribution; the correlation is best for PM3, is improved for carboxylic acids by the inclusion of a solvent water molecule and is substantially decreased if point-charge derived electrostatic potentials are employed.Keywords
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