Journal of Molecular Modeling

, Volume 16, Issue 3, pp 513–522 | Cite as

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

  • Igor A. Levandovskiy
  • Tatyana E. Shubina
  • Andrey A. Fokin
Original Paper

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.

Keywords

Adsorption DFT and ab initio calculations QSRR Silver-ion chromatography 

Supplementary material

894_2009_568_MOESM1_ESM.doc (148 kb)
ESM 1(DOC 148 kb)

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Igor A. Levandovskiy
    • 1
  • Tatyana E. Shubina
    • 1
    • 2
  • Andrey A. Fokin
    • 1
  1. 1.Department of Organic ChemistryKiev Polytechnic InstituteKievUkraine
  2. 2.Computer Chemistry Center and Interdisciplinary Center for Molecular MaterialsUniversity of Erlangen-NürnbergErlangenGermany

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