| 青蒿素分子结构的理论研究 |
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| 引用本文： | 刘有德,陈秀敏,李西平. 青蒿素分子结构的理论研究[J]. 云南师范大学学报(自然科学版), 2005, 25(6): 35-38 |
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| 作者姓名： | 刘有德 陈秀敏 李西平 |
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| 作者单位： | 1. 云南师范大学,云南,昆明,650092
2. 昆明理工大学,云南,昆明,650093 |
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| 摘 要： | 文章用量子化学从头算法,研究了青蒿素分子的几何结构,结果表明青蒿素分子的构型、键距、键角、二面角C1-O24-O23-C20等参数与X—射线分析测定值十分接近。为青蒿素及其衍生物的构效研究提供了理论方法。
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| 关 键 词： | 青蒿素 从头算法 3-21g基组 sto-3g基组 6-31g基组 |
| 文章编号： | 1007-9793(2005)06-0035-04 |
| 收稿时间： | 2005-02-28 |
| 修稿时间： | 2005-02-28 |
A theoretical study on the structure of Qinghaosu molecule |
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| LIU You-de,CHEN Xiumin,LI Xi-ping. A theoretical study on the structure of Qinghaosu molecule[J]. Journal of Yunnan Normal University (Natural Sciences Edition), 2005, 25(6): 35-38 |
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| Authors: | LIU You-de CHEN Xiumin LI Xi-ping |
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| Affiliation: | 1. Yunnan Normal University, Kunming 650092, China; 2. Kunming University of science and Technology, Kunming 650093, China |
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| Abstract: | A theoretical study on geometric structure of the Qinghaosu molecule has been Carried out by ab initio method of the Quantum Chemistry.This research has been shown that whole molecular configuration,bond distances, bond angles and dihedral angle C-O-O-C etc quite the approximate to X-ray analytical volue,the result show ab initio method can be used in optimization of Qinghaosu and its derivations. |
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| Keywords: | Qinghaosu ab initio sto-3g basic set 3-21g basic set 6-31g basic set |
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