Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase

被引：1

作者：

Levandovskiy, Igor A. ^{[1
]}

Shubina, Tatyana E. ^{[1
,2
,3
]}

Fokin, Andrey A. ^{[1
]}

机构：

[1] Kiev Polytech Inst, Dept Organ Chem, UA-03056 Kiev, Ukraine

[2] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

[3] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2010年 / 16卷 / 03期

关键词：

Adsorption; DFT and ab initio calculations; QSRR; Silver-ion chromatography; UNSATURATED FATTY-ACIDS; CONNECTIVITY INDEXES; CHROMATOGRAPHY; RETENTION; COMPLEXES; BENZENE; APPROXIMATION; ASSOCIATION; DERIVATIVES; BINDING;

D O I：

10.1007/s00894-009-0568-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The chromatographic behaviour of alpha- and beta- alkylnaphthyl ketones at different temperatures on the silver-loaded stationary phase is described based on the QSRR model. Complexation via an oxygen atom is favoured over the interaction through the aromatic fragment. The QSRR model and DFT/MP2 studies suggest that retention times of alkylnaphthyl ketones on silver-containing stationary phases are determined primarily by the dipole moment, length of the alkyl substituent and concentration of modifier in the mobile phase.

引用

页码：513 / 522

页数：10

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