Simple Model Bonded-Phases to Design a Homogeneous Support for in Silico Chromatography

The computational chemical calculation clearly demonstrated the difference of reversed-phase, aqueous hydrophilic interaction liquid chromatography and ion-exchange liquid chromatography. The method was applied to study the feasibility of model bonded siloxane and lead phases using capacity ratio [k] of benzoic acid, phenol, 4-chlorophenol and benzene measured on octyl-, hexenyl-, hexylamino- and hexylguanidinyl-bonded silica gels in reversed-phase mode liquid chromatography, in acidic eluent. The difference in the molecular interaction strengths were quantitatively analyzed using the calculated energy values. These values indicated the selectivity of these model bonded-phases and the retention mechanisms. These compounds were retained at the alkyl-ligands of these bonded-phases by van der Waals force and the polar groups by hydrogen bonding. The lead [SP3 orbital element] support that can produce a honey-corn type homogeneous support compare to a polysiloxane support, can be further used in silico chromatography. Keywords: in silico chromatography; quantitative analysis; retention mechanisms; modeling bonded-phases