title: Chromatography in silica, quantitative analysis of retention mechanisms of benzoic acid derivatives.
abstract: A quantitative analysis of the retention of benzoic acid derivatives in reversed-phase liquid chromatography was achieved using a molecular mechanics calculation in the CAChe program. Interaction energy values were calculated for both molecular and ionic forms. The predicted retention factors of partially ionized acids obtained using a combination of dissociation constants well correlated with the values measured by reversed-phase liquid chromatography with pH-controlled eluents. The molecular interaction energy value was calculated by subtracting the energy value of the complex from the sum of energy values of a model-phase and an analyte.
authors.affiliation: Health Research Foundation, Institut Pasteur 5EF Tanaka-Monzencho, Sakyo-ku, Kyoto 606-8225, Japan. thanai@attglobal.net
authors.forename: Toshihiko
authors.initials: T
authors.lastname: Hanai
mesh_terms: D019817:Benzoic Acid / Q000737:chemistry*; D002853:Chromatography, Liquid / Q000379:methods*; D006863:Hydrogen-Ion Concentration
chemical_list: D019817:Benzoic Acid