Computational chemical simulation of chromatographic retention of phenolic compounds

被引：12

作者：

Hanai, T ^{[1
]}

Mizutani, C

Homma, H

机构：

[1] Hlth Res Fdn, Inst Pasteur 5F, Sakyo Ku, Kyoto 6068225, Japan

[2] Kitasato Univ, Sch Pharmaceut Sci, Minato Ku, Tokyo 108, Japan

来源：

JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES | 2003年 / 26卷 / 13期

关键词：

molecular interaction; liquid chromatography; computational chemistry; phenolic compounds;

D O I：

10.1081/JLC-120022391

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

An ab initio simulation of reversed-phase liquid chromatography for phenolic compounds was developed using a molecular mechanics calculation in the CAChe(TM) 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.

引用

页码：2031 / 2039

页数：9

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