Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A
文献类型：期刊论文
| 作者 | Zhu, WL ; Jiang, HL; Gu, JD; Chen, JZ; Shen, JK; Chen, KX; Ji, RY; Cao, Y
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| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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| 出版日期 | 1999-10-01 |
| 卷号 | 488页码:21-28 |
| 关键词 | huperzine A ab initio HF DFT-B3LYP vibrational spectrum normal mode analysis |
| ISSN号 | 0166-1280 |
| 文献子类 | Article |
| 英文摘要 | Huperzine A, an alkaloid used as acetylcholinesterase inhibitor isolated from traditional Chinese herb, was studied using semiempirical method AM1, ab initio Hartree-Fock (HF), and density-functional theory (DFT) B3LYP method at different basis set levels. The calculated results showed that the three-ring structure of HupA is rigid and the pyridone ring is planar. However, the hydrogen atom positions of its amide and amino groups will shift when the molecular environment changes, especially for the amino group. HF/4-31G calculated results revealed that the amino group can rotate at room temperature. The investigation also indicated that the B3LYP/6-31G* method is better than AM1 and HF/6-31G* for studying infra-red (IR) spectrum of HupA and its analogues. The predicted vibrational bands at B3LYP/6-31G* level are in good agreement with the observed spectrum except the vibrational modes which relate to the atoms of amide and amino groups. The reason for the differences of structure and vibrational bands is probably that these groups can form. intermolecular hydrogen bonds in the crystal structure, which will affect the force properties and the vibrational frequency. (C) 1999 Elsevier Science B.V. All rights reserved. |
| WOS关键词 | ACETYLCHOLINESTERASE INHIBITOR |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000082746400003 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274688]  |
| 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 | Jiang, HL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China 2.Suzhou Univ, Dept Chem, Suzhou 215006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, WL,Jiang, HL,Gu, JD,et al. Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1999,488:21-28. |
| APA | Zhu, WL.,Jiang, HL.,Gu, JD.,Chen, JZ.,Shen, JK.,...&Cao, Y.(1999).Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,488,21-28. |
| MLA | Zhu, WL,et al."Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 488(1999):21-28. |
入库方式： OAI收割
来源：上海药物研究所
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