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| 三唑烯醇手性分离的密度泛函研究 | |
| 引用本文： | 戚传松,王文忠,吴新民,冯大诚.三唑烯醇手性分离的密度泛函研究[J].计算机与应用化学,2009,26(4). |
| 作者姓名： | 戚传松 王文忠 吴新民 冯大诚 |
| 作者单位： | 1. 北京石油化工学院化学工程学院,北京,102617 2. 中国科学院过程工程研究所,北京,100190 3. 山东大学理论化学研究所,济南,250100 |
| 摘 要： | 利用密度泛函B3LYP/6-31G*方法,分别将E-三唑烯醇的对应异构体ER、ES,Z-三唑烯醇的对应异构体ZR、ZS,手性固定相(CSP)以及三唑烯醇的4个异构体与手性固定相(CSP)络合后的分子结构构型全优化.计算结果,三唑烯醇的这4个异构体均能以氢键的形式,与CSP形成复合体;计算表明由于空间效应,E-三唑烯醇的2个手性异构体分子与CSP的结合能力各不相同,因可以通过手型固定相去分离,而Z-三唑烯醇的2个手性异构体分子都能与CSP形成双氢键,结合能相近,却不能通过手性固定相去分离;实验可以证明. |
| 关 键 词： | 三唑烯醇 手性固定相 密度泛函 空间位阻 |
Study of chiral discromination of diniconazole by density functional methods |
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| Qi Chuansong,Wang Wenzhong,Wu Xinmin,Feng Dacheng.Study of chiral discromination of diniconazole by density functional methods[J].Computers and Applied Chemistry,2009,26(4). | |
| Authors: | Qi Chuansong Wang Wenzhong Wu Xinmin Feng Dacheng |
| Affiliation: | *1;1.Department of Chemical Engineering;Beijing Institute of Petrochemical Technology;Beijing 102617;2.Institute of Process Engineering;Beijing 100190;China;3.Institute of Theoretical Chemistry;Shandong University;Jinan;250100;Shandong;China |
| Abstract: | The authors have used B3LYP/6-31G* method to optimize the structures of R-and S-species of Z-and E-diniconazoles and the complexes combined with the CSPs.The results show that these four isomers of diniconazoles all can form complexes with CSPs by hydrogen bond.For the influence of space barriers,the two chiral molecules of E-diniconazoles can be separated by the CSPs owing to their different binding ability.While the two chiral molecules of Z-diniconazoles both can form double hydrogen bonds with the CSPs,... |
| Keywords: | diniconazoles chiral stationary phases density functional methods space barriers |
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