Chromatography in silico, basic concept in reversed-phase liquid chromatography

Basic phenomena in reversed-phase liquid chromatography have been quantitatively analyzed using a computational chemical calculation. Pyridine interacted with an ionized silica surface under neutral conditions. Alkyl-chain length affected the contact surface area with an analyte. Steric hindrance wa...

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Bibliographic Details
Published inAnalytical and bioanalytical chemistry Vol. 382; no. 3; pp. 708 - 717
Main Author Hanai, Toshihiko
Format Journal Article
LanguageEnglish
Published Germany 01.06.2005
Subjects
Adsorption
Alkanes - chemistry
Chromatography, Liquid - methods
Computer Simulation
Graphite - chemistry
Models, Chemical
Models, Molecular
Pyridines - chemistry
Silicon Dioxide - chemistry
Surface Properties
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Summary:Basic phenomena in reversed-phase liquid chromatography have been quantitatively analyzed using a computational chemical calculation. Pyridine interacted with an ionized silica surface under neutral conditions. Alkyl-chain length affected the contact surface area with an analyte. Steric hindrance was demonstrated using a model graphitic carbon phase and unsaturated alkenes. Quantitative structure-retention relationships in reversed-phase liquid chromatography were demonstrated for phenolic compounds and acidic and basic drugs. The correlations between predicted and measured retention factors were satisfactory. Dissociation constants were derived from the atom partial charge and used to predict retention factors of partially ionized compounds.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1618-2642
1618-2650
DOI:10.1007/s00216-005-3069-8