Correlation analysis and linear solvation energy scales: The implications of approximate models

J. E. Brady, Peter W Carr

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

There are presently a number of empirical single-parameter scales of solvent strength used to correlate solvatochromic phenomena in aprotic liquids. In this work we examine the effects of modeling dipole-dipole and dipole-induced dipole interactions with a single lumped parameter and address the question of whether meaningful information is extractable from linear free energy correlations involving single-parameter scales, for example π* or ET. We exclude the possibility of hydrogen-bonding interactions and allow only for general dielectric solvation. In general, we find that, although good to excellent correlation can be obtained, the regression coefficients are often grossly incorrect and not representative of the physical system.

Original languageEnglish (US)
Pages (from-to)5796-5799
Number of pages4
JournalJournal of Physical Chemistry
Volume88
Issue number24
DOIs
StatePublished - Jan 1 1984

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