title: Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase.
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.
authors: Department of Organic Chemistry, Kiev Polytechnic Institute, 03056, Kiev, Ukraine.
authors: Igor A
authors: IA
authors: Levandovskiy
authors: Tatyana E
authors: TE
authors: Shubina
authors: Andrey A
authors: AA
authors: Fokin
mesh_terms: D000327:Adsorption; D001554:Benzene / Q000737:chemistry; D002845:Chromatography; D007477:Ions; D007659:Ketones / Q000737:chemistry*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012834:Silver / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D007477:Ions; D007659:Ketones; D012834:Silver; D001554:Benzene