Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase
Levandovskiy, Igor A. | Shubina, Tatyana E. | Fokin, Andrey A.
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.Show more [+] Less [-]