Department of Organic Chemistry, Kiev Polytechnic Institute, 03056, Kiev, Ukraine.
J Mol Model. 2010 Mar;16(3):513-22. doi: 10.1007/s00894-009-0568-0. Epub 2009 Aug 9.
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.
基于 QSRR 模型描述了在不同温度下，载银固定相上的α-和β-烷基萘酮的色谱行为。通过氧原子的络合作用优先于通过芳环片段的相互作用。QSRR 模型和 DFT/MP2 研究表明，烷基萘酮在含银固定相上的保留时间主要由偶极矩、烷基取代基的长度和流动相中的改性剂浓度决定。
