Computational Chemical Simulation of Chromatographic Retention of Phenolic Compounds

Abstract

An ab initio simulation of reversed‐phase liquid chromatography for phenolic compounds was developed using a molecular mechanics calculation in the CAChe™ program. The calculated molecular interaction energy values were well correlated with the log k values measured as molecular and ionized forms in reversed‐phase liquid chromatography. Molecular interaction in liquid chromatography can be quantitatively estimated from the energy values calculated by molecular mechanics using analytes and a model phase.

Keywords:

• Molecular interaction
• Liquid chromatography
• Computational chemistry
• Phenolic compounds