A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B
文献类型：期刊论文
| 作者 | Zhu, WL ; Puah, CM; Tan, XJ; Jiang, HL; Chen, KX; Ji, RY
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| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2000-08-25 |
| 卷号 | 528页码:193-198 |
| 关键词 | ginkgolide B geometry IR spectrum quantum chemistry DFT-B3LYP |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/S0166-1280(99)00485-6 |
| 文献子类 | Article |
| 英文摘要 | A quantum chemistry calculation at DFT-B3LYP/6-31G* level on the geometry and IR spectrum of ginkgolide B was performed. The fully optimised geometry of ginkgolide B was found to be consistent with X-ray crystal structure. In addition, some important thermodynamic parameters were provided. The predicted vibrational bands of ginkgolide B scaled by a scaling factor of 0.945 were perfectly aligned to the experimental IR spectrum. Normal mode analysis on all 156 predicted bands showed that the stretching of O-H bonds of alcohol hydroxyl groups correspond to modes 156, 155 and 154 (from 3501 to 3443 cm(-1)). The stretching of C=O bonds of carbonyl groups result in modes 132, 131 and 130 (from 1788 to 1764 cm(-1)). These assigned results were in accordance with what had been assigned in experiment based on IR spectroscopy. However, our normal mode analyses on the bands below 1192 cm(-1) (mode 97) showed that none of these bands could be simply assigned to the stretching of a C-O bond. These bands are the results of coupling between the breathing of condensed ring structure and some other vibrations, such as the stretching of C-O bond or the rocking of C-H bond. Some of the bands that had been assigned to the stretching of C-O bond in experiment could be partly contributed by the vibration of C-O bonds. Furthermore, this study result showed that the stretching of C-H bond, and the rocking of t-Bu, methyl and methenyl groups can be located at the bands around 2900 and 1460 cm(-1), respectively. (C) 2000 Elsevier Science B.V. All rights reserved. |
| WOS关键词 | QUANTUM-CHEMISTRY ; AMMONIUM CATION ; HUPERZINE-A ; CONFIGURATIONS ; COMPLEXES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000089370600020 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274584]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Puah, CM |
| 作者单位 | 1.Singapore Polytech, Dept Chem Proc & Biotechnol, Singapore 139651, Singapore 2.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 | Zhu, WL,Puah, CM,Tan, XJ,et al. A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2000,528:193-198. |
| APA | Zhu, WL,Puah, CM,Tan, XJ,Jiang, HL,Chen, KX,&Ji, RY.(2000).A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,528,193-198. |
| MLA | Zhu, WL,et al."A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 528(2000):193-198. |
入库方式： OAI收割
来源：上海药物研究所
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