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Molecular‐microscopic characterization of 10 binary solvent mixtures based on solvatochromic reference solutes: a comparison of multiparametric empirical solvent scales
Author(s) -
Mancini P. M.,
Vottero L. R.
Publication year - 2006
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.993
Subject(s) - solvatochromism , chemistry , solvent , intermolecular force , binary number , solvent effects , thermodynamics , molecule , organic chemistry , mathematics , physics , arithmetic
The main objective of this work was the comparison of molecular‐microscopic solvent descriptors measured from different solvatochromic reference probes. The π*, β and α (Kamlet, Abboud and Taft) and SPP, SB and SA (Catalán and co‐workers) multiparametric approaches were selected for this analysis. Attention was focused on the comparison of paired measurements corresponding to different types of binary solvent mixtures in which the pure solvents are able to form molecular associates by specific intermolecular interactions. The linear correlation between paired parameters measured using both scales was analyzed in order to investigate the strength of the relationship between them. Taking into account that the correlation coefficient says nothing about the magnitude of the differences between paired solvent descriptors, the Bland and Altman method was applied in order to establish the degree of agreement between different scales which measure the same solvent molecular‐microscopic property. Although both multiparametric approaches are fairly powerful tools to quantify the molecular‐microscopic solvent properties of pure and mixed solvents, the unequivocally correct measurements remain unknown. It can be considered that the mean of paired values is the best estimate available. Copyright © 2005 John Wiley & Sons, Ltd.