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Evolution of Quantum Similarity Measures: How They Perform in Modeling Hammett Constants

Sadlej-Sosnowska N.

Polish Journal of Chemistry

2009

Vol. 83, nr 12

2215-2224

This study was aimed at comparing a few measures of similarity of carboxylic acids’ molecules, based on the electronic descriptors derived from molecular wave functions. Five series of molecules were investigated: benzoic acids, thiophene-2-carboxylic acids, furane-2-carboxylic acids, trans-cinnamic acids, and 3-phenylpropionic acids. It has been previously found that in stead of comparing densities or other electronic properties of the entire molecules, it is sufficient to use the properties within a molecular fragment, active towards a given reaction. In this vein, three measures have been compared: the one pertaining to the properties of bond critical points, the one derived from atomic potentials, and that based on Fermi-hole densities, confined to the COOH group. Never the less, it appeared that other ways of defining a similarity measure may also be practical, namely that based on charges of the COOH group and that based on the properties of another molecular fragment, i.e. the substituent and the ring carbon atom connected to the so-called substituent active region. The calculations were carried out at the B3LYP/cc-pVDZ level.