Solvent Polarity/Polarizability Parameters: A Study of Catalan’s <i>SPP</i>^N, Using Computationally Derived Molecular Properties, and Comparison with <i>π</i>* and <i>E</i>_T(30)

Abstract

Catalan’s SPPN, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that SPPN correlates positively with the molecular dipole moment and quadrupolar amplitude and negatively with the molecular polarizability. These correlations are shared with Kamet and Taft’s π* and Reichardt and Dimroth’s ET(30). Thus, one can associate the solvent polarity with non-specific interactions involving the permanent charges on solvent molecules. It is also noted that the opposite correlations, all three parameters increasing with increasing solvent polarity but decreasing with increasing solvent polarizability, creates an ambiguity in their use, for example, in linear free energy relationships.

Keywords

• solvent parameters
• polarity
• polarizability
• <i>E</i>_T(30)
• Catalan <i>SPP</i>
• computational chemistry