A DFT study of Artemisinin and 1,2,4-trioxane
文献类型：期刊论文
| 作者 | Gu, JD ; Chen, KX; Jiang, HL; Ji, RY
|
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 1999-02-08 |
| 卷号 | 459期号:1-3页码:103-111 |
| 关键词 | geometry search vibrational frequencies DFT calculations Artemisinin 1,2,4-trioxane |
| ISSN号 | 0166-1280 |
| 文献子类 | Article |
| 英文摘要 | The powerful anti-malarial drug, Artemisinin (Qinghaosu), and the model molecule 1,2,4-trioxane in both chair and boat/twisted form have been studied by the quantum chemistry calculation method at the ab initio SCF HF and the DFT level with 6-31G* basis sets. On comparing the optimized geometry of 1,2,4-trioxane with Artemisinin, it has been found that the geometric parameters of 1,2,4-trioxane in boat/twist form is remarkablly close to that of the ring system in Artemisinin. The harmonic normal mode analysis at the B3LYP/6-31G* level shows clearly that the O-O stretching mode is actually combined with the O-C vibrational mode, having the character of O-O-C entity,;as suggested by Jefford's group. The O-O vibration bands at 722, 831 and 881 cm(-1) suggested by experimental studies have been assigned as 1,2,4-trioxane ring breathing coupled with -C-C-C- linkage (722 cm(-1)), twisting (831 cm(-1)), and coupled C-O and O-O stretching modes of O-O-C entity (881 cm(-1)), respectively. (C) 1999 Elsevier Science BV. All rights reserved. |
| WOS关键词 | QINGHAOSU DERIVATIVES ; ANTIMALARIAL |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000078554000011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274751]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Gu, JD |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, JD,Chen, KX,Jiang, HL,et al. A DFT study of Artemisinin and 1,2,4-trioxane[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1999,459(1-3):103-111. |
| APA | Gu, JD,Chen, KX,Jiang, HL,&Ji, RY.(1999).A DFT study of Artemisinin and 1,2,4-trioxane.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,459(1-3),103-111. |
| MLA | Gu, JD,et al."A DFT study of Artemisinin and 1,2,4-trioxane".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 459.1-3(1999):103-111. |
入库方式： OAI收割
来源：上海药物研究所
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