Molecular recognition in chromatography aided by computational chemistry

Molecular interactions such as those involved in hydrogen bonding of alkylalcohols, chiral recognition and hydrophobic interactions in liquid chromatography were analyzed by using energies calculated mainly by MM2. Properties of solutes were calculated by Molecular Mechanics, Molecular Dynamics, Extended Hückel and MOPAC-BlogP of CACheTM. Up to three methylene units affected the hydrogen bonding of alkylalcohols. The position of hydrogen bonding and the atomic distances were important for chiral recognition, and the molecular structure of the adsorbent in hydrophobic interactions demonstrated selectivity if the solutes were saturated hydrocarbons.