Comparaison des approches empirique et chimiométrique dans la modélisation des effets de solvant. Cas des propriétés spectrales en RMN, IR et UV–visible

Abstract

In this paper, we review a comparison of the empirical and chemiometrical approaches to the modelization of the effects of solvent on a number of NMR, IR and UV–visible spectral properties. The solvents have first been characterized by the π*, α and β scales, which describe respectively the polarity–polarisability, the acidity, and the basicity by hydrogen bond; the 17 most representative, with orthogonal parameters, have been chosen. An attempt has been made to rationalize the observed effects on the observed properties by using simple linear empirical models like the π*, α, and β parameters of Kamlet, Taft, and Abboud; [Formula: see text] of Reichardt; and A and B of Swain. Furthermore, an analysis of the main components has been applied to these effects and to the properties examined; it appears that the quality of the correlations obtained is generally satisfactory and can be compared to the quality that can be observed with the empirical approach. Key words: solvent effect, empirical approach, chemiometrical approach. [Journal translation]