Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase |
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| Authors: | Igor A. Levandovskiy Tatyana E. Shubina Andrey A. Fokin |
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| Affiliation: | 1. Department of Organic Chemistry, Kiev Polytechnic Institute, pr. Pobedy 37, 03056, Kiev, Ukraine
2. Computer Chemistry Center and Interdisciplinary Center for Molecular Materials, University of Erlangen-Nürnberg, N?gelsbachstrasse 25, 91052, Erlangen, Germany
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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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