title: A database of dispersion-induction DI, electrostatic ES, and hydrogen bonding α1 and β1 solvent parameters and some applications to the multiparameter correlation analysis of solvent effects.
abstract: For about 300 solvents, we propose a database of new solvent parameters describing empirically solute/solvent interactions: DI for dispersion and induction, ES for electrostatic interactions between permanent multipoles, α1 for solute Lewis base/solvent Lewis acid interactions, and β1 for solute hydrogen-bond donor/solvent hydrogen-bond acceptor interactions. The main advantage over previous parametrizations is the easiness of extension of this database to newly designed solvents, since only three probes, the betaine dye 30, 4-fluorophenol, and 4-fluoroanisole are required. These parameters can be entered into the linear solvation energy relationship A = A0 + di(DI) + eES + aα1 + bβ1 to predict a large number of varied physicochemical properties A and to rationalize the multiple intermolecular forces at the origin of solvent effects through a simple examination of the sign and magnitude of regression coefficients di, e, a, and b. Such a rationalization is illustrated for conformational and tautomeric equilibria and is supported by quantum-mechanical calculations.
authors: Laboratoire CEISAM, UMR 6230 CNRS, Université de Nantes , 2 rue de la Houssinière, 44322 Nantes, France.
authors: Christian
authors: C
authors: Laurence
authors: Julien
authors: J
authors: Legros
authors: Agisilaos
authors: A
authors: Chantzis
authors: Aurélien
authors: A
authors: Planchat
authors: Denis
authors: D
authors: Jacquemin