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题名: Progression of Absolute Configuration Determination in Natural Product Chemistry Using Optical Rotation (Dispersion), Matrix Determinant and Electronic Circular Dichroism Methods
作者: Zhao, Sheng-Ding1, 2; Shen, Lan1, 4; Luo, Du-Qiang3; Zhu, Hua-Jie1
刊名: CURRENT ORGANIC CHEMISTRY
关键词: DFT ; ECD ; OR ; absolute configuration determination
英文摘要: With the development of separation materials, more and more complex natural products with poly-stereogenic centers are obtained. However, due to small quantity of the isolated compounds, or no crystal formed, or complex 2D NMR correlation signals, absolute configuration identification for these compounds becomes difficult. Now, computational methods provide researchers many benefits in structural determinations for chiral natural products. Computational methods include (1) optical rotation (OR) and its dispersion (ORD) computations; (2) electronic circular dichroism (ECD or CD) calculations; (3) computations of determinant of matrix for stereogenic centers. In methods (1) to (2), the mostly used quantum theory contained density functional theory (DFT) with different basis sets, e.g. B3LYP/aug-cc-pVDZ//B3LYP/6-31G(d). Effects from solvents on OR value can be investigated using different corresponding software. In the cases, optimizations performed in the corresponding solution are helpful to obtain the correct predictions although it is not usual at present time. Matrix model as one of the mathematic methods is different from quantum methods, which is of easily being understood and effective in absolute configuration assignment for acyclic chiral compounds. In this review, necessary theory basis for the three methods are simply introduced for modern readers, the focus of which is the application of these methods in natural product chemistry by various examples reported in different journals from 1998 to the end of April of 2010 except for matrix method to the May of 2010 based on an experimental chemist's viewpoints.
出版日期: 2011-06-01
卷号: 15, 期号:11, 页码:1843-1862
语种: 英语
ISSN号: 1385-2728
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/14543
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.CAS, Kunming Inst Bot, Organ Synth & Nat Product Lab, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Yunnan, Peoples R China
2.Yunnan Univ Tradit Chinese Med, Kunming 650500, Yunnan, Peoples R China
3.Hebei Univ, Coll Life Sci, Key Lab Med Chem & Mol Diag, Minist Educ, Baoding 071002, Peoples R China
4.CAS, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
Zhao, SD; Shen, L; Luo, DQ; Zhu, HJ.Progression of Absolute Configuration Determination in Natural Product Chemistry Using Optical Rotation (Dispersion), Matrix Determinant and Electronic Circular Dichroism Methods,CURRENT ORGANIC CHEMISTRY,2011,15(11):1843-1862
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