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Published on: April 11, 2020
Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase
Igor A Levandovskiy1, Tatyana E Shubina, Andrey A Fokin
1Department of Organic Chemistry, Kiev Polytechnic Institute, 03056, Kiev, Ukraine.
Abstract:
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.
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