In silico Modeling Study on Molecular Interactions in Reversed-Phase Liquid Chromatography

Homogeneous model phases were constructed for developing an in silico model study on molecular interactions in reversed-phase liquid chromatography. The different versions of molecular mechanics 2 (MM2) programs demonstrated the weight of hydrogen bonding energy contribution. The correlation coeffic...

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Veröffentlicht in:	Journal of chromatographic science 2015-08, Vol.53 (7), p.1084-1091
1. Verfasser:	Hanai, Toshihiko
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Derivatives - chemistry Benzene Derivatives - isolation & purification Calibration Chromatography, Reverse-Phase - methods Computer Simulation Energy use Hydrogen Bonding Liquid chromatography Models, Chemical Models, Molecular Molecular interactions Phases Phenols Phenols - chemistry Phenols - isolation & purification Software Thermodynamics
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Beschreibung
Zusammenfassung:	Homogeneous model phases were constructed for developing an in silico model study on molecular interactions in reversed-phase liquid chromatography. The different versions of molecular mechanics 2 (MM2) programs demonstrated the weight of hydrogen bonding energy contribution. The correlation coefficient between the energy values calculated using the latest version of MM2 and log k values of phenolic compounds measured using reversed-phase liquid chromatography was 0.95 (n = 48) using alkylbenzenes as calibration standard compounds.
ISSN:	0021-9665 1945-239X
DOI:	10.1093/chromsci/bmu170