Computer-aided analysis of molecular recognition in chromatography

Abstract

Molecular interactions such as those involved in hydrogen bonding and hydrophobic interactions in liquid and gas chromatography were analysed by a computational chemical method using molecular mechanics (MM2). Properties of solutes (alkanes, alkanols, aromatic hydrocarbons and saturated cyclic compounds) were calculated by molecular mechanics, molecular dynamics, extended Hückel and MOPAC-BlogP of the CAChe program. The relative molecular masses of three model adsorbents were more than 4676. The relationship between the van der Waals volume of solutes and the energy values obtained by MM2 indicated the selectivity of adsorbents in chromatography.