中文摘要：

利用分子力学方法，建立了苯基甘氨酸型手性固定相Chirex3001的简化模型，并探讨了手性固定相Chirex3001与安息香和联萘酚及其类似物的识别机制．模拟结果表明，固定相主体与手性客体分子识别作用的推动力主要来自于它们之间的π-π堆积、氢键和范德华等作用．主体与（S）-构型的客体1～3结合能力强于（R）-构型的客体，而对于客体4～6，则是与（R）-构型的结合强于（S）-构型，这与高效液相色谱拆分实验结果相符．客体1～3对映体在Chirex3001柱上的分离因子分别为1．02，1．04和1．11，（R）-构型先被洗脱；客体4～6对映体的分离因子分别为1．23，1.26和1．09，（S）-构型先被洗脱．

英文摘要：

The simplified model of （R）-phenylglycine based chiral stationary phase （Chirex 3001） was built to investigate the process of chiral recognition of benzoin and bi-β-naphthol and their analogues by molecular mechanics methods. The results showed that the driving force of chiral recognition came from the π-π stacking, hydrogen bond and van der Waals interactions between the host and the guest molecule. The host preferred to bind with S-enantiomers of benzoin and its analogues 1-3, and preferred to bind with R-enantiomers of bi-β-naphthol and its analogues 4-6. This was consistent with the HPLC experimental results. The separation factors were 1.02, 1.04 and 1.11 respectively for compounds 1-3 when n-hexane/ 1,2-dichloroethane/ethanol （V ： V ： V=83.5 ： 15 ： 1.5） was used as mobile phase, and the R-enantiomers were eluted first. The separation factors were 1.23, 1.26 and 1.11 respectively when n-hexane/ chloroform/ethanol （V：V： V=78.5 ： 20 ： 1.5） was used as mobile phase, and the S-enantiomers were eluted first.