标题:三唑烯醇手性识别的分子力学研究
作者:杨国生;严波
作者机构:[杨国生;严波]山东大学化学院,济南250100,中国
通讯作者:Yang, GS
通讯作者地址:[Yang, GS]Shandong Univ, Sch Chem, Jinan 250100, Peoples R China.
来源:高等学校化学学报
出版年:2000
卷:21
期:11
页码:1745-1747
关键词:手性分离;分子识别;三唑烯醇;分子力学;色谱法;
摘要:The conformations of the complexes which are formed in the interaction between chiral stationary phase(CSP) and diniconazole enantiomers have been optimized by molecular mechanics. Using molecular mechanics, we calculated the bond lengths, bond angles, dihedral angles and total energies of those complexes respectively. The results show that both R- and S- species of diniconazole can form complexes (R-CSP and S-CSP) with chiral stationary phase by two hydrogen bonds. The hydrogen bonds of S-CSP are stronger than those of R-CSP, As compared with R-CSP complex, S-CSP complex is more stable, and has a longer retention time than R- species in chiral separation, Based on the factor that there are high rotational barriers for the main single-bonds in both R-CSP and S-CSP complexes, we can get the same conclusion as in experiments that the separation results have little changes with the temperature. The pi-pi interaction between R- or S- species of diniconazole and CSP was not found.
收录类别:SCIE
WOS核心被引频次:5
资源类型:期刊论文
原文链接:http://lib.cqvip.com/qk/90335X/200011/4770014.html
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