摘要
以萘普生为例,采用PM3半经验方法讨论了萘普生对映异构体与β-环糊精作用的强弱,给出了萘普生客体与环糊精主体相对位置不同时的体系能量,以及体系能量最低时的环糊精对萘普生异构体的包结能差别。该方法推测出的对映体保留顺序与色谱实验结果一致,有可能将其用于其他对映异构体的分离预测上。
In the present paper, semi-empirical PM3 calculation on the interaction between naproxen and β-cyclodextrin were performed and the geometry optimization showed that the enantiomers had different energies, and a good curve existed between the location of enantiomers and β-cyclodextrin. In addition, the prediction of the retention sequence was in consistence with the experimental results obtained from the enantioselective chromatography and it could also be used for predicting other chromatographic separation of enantiomers.
出处
《化学试剂》
CAS
CSCD
北大核心
2006年第2期118-120,共3页
Chemical Reagents
关键词
Β-环糊精
量子化学
萘普生
β-cyclodextrin
quantum chemistry
naproxen
