Theoretical analysis of solvatochromic polarity scales on alcoholic solvents

Citation
Jw. Zou et al., Theoretical analysis of solvatochromic polarity scales on alcoholic solvents, ACT CHIM S, 58(10), 2000, pp. 1247-1253
Citations number
15
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
58
Issue
10
Year of publication
2000
Pages
1247 - 1253
Database
ISI
SICI code
0567-7351(2000)58:10<1247:TAOSPS>2.0.ZU;2-P
Abstract
In present paper, ab intio calculations for a group of 55 alcoholic solvent molecules have been made at HF/6 - 31G* level. Linear correlation of four solvatochromic parameters E-T(N), pi*, Py and SPP of these solvents to theo retical descriptors has been established by using multiple regression, and the signification of these correlations has been analyzed from the viewpoin t of intermolecular interactions between the "probe solute" and the solvent . It appears that the polarity parameters E-T(N) and SPP, for alcoholic sol vents, mainly reflect in fact their hydrogen - bonding donor acidities, pi* contains the component of solvent polarity, but it is also related to the electron transfer intermolecular interaction, whereas Py parameter is an ap propriate alcoholic solvent polarity scale.