Determination of solvation parameters using MarvinSketch

presentation · 13 years ago
by Paul Laffort (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

The basic solubility phenomena and some biological properties are due to intermolecular forces well reflected by five independent solvation parameters of solutes and five corresponding solvation parameters of solvents. According to Laffort et al. (2005) the most accurate and not too complicate experimental method to establish these experimental parameters is probably the gas-liquid chromatographic experimentation (GLC) with five different stationary phases. However, because some solutes of very low volatility are difficult to study using GLC, an alternative way is a simplified molecular topology (SMT), which principally takes into account, for each atom of a molecule, its nature, the nature of its bonds and in some cases the nature of its first neighbors. This later method is fully described by Laffort and Héricourt (2006).The SMT algorithm is based on the MarvinSketch program and other Java functionalities of ChemAxon Ltd. In a first step the molecules under study are drawn using the MarvinSketch program. In a second step, the Java library of ChemAxon allows to scroll through the molecular structures generated in the first step, in order to establish the needed parameters of solutes, i.e. of dispersion (δ5), orientation (ω5), polarizability-induction (ε5), acidity (α5) and basicity (β5).