IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation

doi:10.1007/BF02883023

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 新药研究国家重点实验室

	IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation
	Zhu, WL; Gu, JD; Jiang, HL; Chen, JZ ; Liu, DX; Lin, MW ; Chen, KX; Ji, RY ; Cao, Y
刊名	SCIENCE IN CHINA SERIES B-CHEMISTRY
	1998-12
卷号	41 期号:6 页码:616-622
关键词	Huperzine A IR spectrum quantum chemistry density-functional theory (DFT)
ISSN号	1006-9291
DOI	10.1007/BF02883023
文献子类	Article
英文摘要	Quantum chemistry density-functional theory (DFT)B3LYP method with 6-31G* basis set has been empolyed to study the electronic structure and IR spectrum of Huperzine A. The calculation result showed that the characteristic of the predicted IR bands was in general consistent with the experimental spectrum. 45 vibration modes were assigned clearly from the total of 102 vibration bands. The strongest IR-intensive band corresponds to the stretching vibration of the C=O bond of the pyridone ring, and the highest frequency band belongs to the pyridone N-H stretch. The investigation showed that the obvious differences between the calculated bands and the experimental spectrum existed at the bands involving the hydrogen atoms of amino and pyridone amide groups, which could form intermolecular hydrogen bond with other Huperzine A in the crystal structure. The hydrogen bonds can not only affect the orientation of these hydrogen atoms, but also can affect the force property of the chemical bond, which can change the vibrational frequencies.
WOS研究方向	Chemistry
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000077599300007
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274790]
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	Chen, KX
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,Gu, JD,Jiang, HL,et al. IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,1998,41(6):616-622.
APA	Zhu, WL.,Gu, JD.,Jiang, HL.,Chen, JZ.,Liu, DX.,...&Cao, Y.(1998).IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation.SCIENCE IN CHINA SERIES B-CHEMISTRY,41(6),616-622.
MLA	Zhu, WL,et al."IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation".SCIENCE IN CHINA SERIES B-CHEMISTRY 41.6(1998):616-622.