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

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Abstract

The chromatographic behaviour of α- and β- 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.

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Authors and Affiliations

  1. Department of Organic Chemistry, Kiev Polytechnic Institute, pr. Pobedy 37, 03056, Kiev, Ukraine

    Igor A. Levandovskiy, Tatyana E. Shubina & Andrey A. Fokin

  2. Computer Chemistry Center and Interdisciplinary Center for Molecular Materials, University of Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052, Erlangen, Germany

    Tatyana E. Shubina

Authors
  1. Igor A. Levandovskiy
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  2. Tatyana E. Shubina
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  3. Andrey A. Fokin
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Correspondence to Tatyana E. Shubina.

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Levandovskiy, I.A., Shubina, T.E. & Fokin, A.A. Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase. J Mol Model 16, 513–522 (2010). https://doi.org/10.1007/s00894-009-0568-0

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