Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Quantitative Explanation of Basic Compound Retention Mechanisms in Reversed-Phase Mode Liquid Chromatography

Version 1 : Received: 1 September 2020 / Approved: 2 September 2020 / Online: 2 September 2020 (04:20:56 CEST)

How to cite: Hanai, T. Quantitative Explanation of Basic Compound Retention Mechanisms in Reversed-Phase Mode Liquid Chromatography. Preprints 2020, 2020090007 (doi: 10.20944/preprints202009.0007.v1). Hanai, T. Quantitative Explanation of Basic Compound Retention Mechanisms in Reversed-Phase Mode Liquid Chromatography. Preprints 2020, 2020090007 (doi: 10.20944/preprints202009.0007.v1).

Abstract

Abstract: The quantitative analysis of the chromatographic behavior of basic compounds was performed in silico. The liquid chromatography (LC) data measured with pentyl-, hexenyl-, and octyl-bonded silica gels were analyzed in silico employing model phases. The main retention force was the van der Waals (VW) interaction, and the main desorption force was an electrostatic (ES) interaction. The contribution of hydrogen bonding (HB) was weak compared to that for acidic compounds. The quantitative explanation was achieved utilizing the calculated VW, HB, and ES energy values obtained from a molecular mechanics program. The electron localization was observed at the molecular interaction-site calculated MOPAC program. This fundamental approach was like that of explaining chemical reactions. The difference was electron localization in chromatography or electron transfer in a chemical reaction.

Subject Areas

Basic drugs; selective bonded-phase; in silico; solvent effect; electron localization

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.