期刊
JOURNAL OF CHROMATOGRAPHY A
卷 922, 期 1-2, 页码 13-23出版社
ELSEVIER
DOI: 10.1016/S0021-9673(01)00921-9
关键词
artificial neural network; retention factors; chiral selectors; comparative molecular field analysis; enantioselectivity; structure-retention relationships; arylalkylcarbinols
Quantitative structure-retention (QSRR, retention factors log k(1) and log k(2) for the first and second eluted enantiomer) as well as enantioselective retention relationships (QSERR, separation factor log alpha) for a series of 42 chiral arylalkylcarbinols on four brush-type chiral stationary phases are derived by multiple linear regression analyses and artificial neuronal network calculations using 2D and 3D molecular descriptors including those obtained by quantum chemical calculations. Separation factors are in addition modeled by the SD-QSAR method of comparative molecular field analysis (CoMFA). For the retention factors the LUMO energy turns out to be the most important descriptor, whereas for log alpha it is the hydrophobicity of the analytes. With CoMFA both the steric and electrostatic field are found to be of almost comparable significance. (C) 2001 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据