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题名: Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog
作者: Zhou, Bei-Dou1, 3; Ren, Jie1, 2; Liu, Xin-Chun3; Zhu, Hua-Jie1, 2
刊名: TETRAHEDRON
关键词: (2R,3S)-Rubiginone A(2) analogue synthesis ; Absolute configuration ; DFT ; Optical rotation ; Electronic circular dichroism
英文摘要: A novel analogue of (2R,3S)-Rubiginone A(2) was synthesized as a chiral helical model compound via an eight-step procedure (2.7% overall yield). Quantum methods, such as density functional theory (DFT) at different basis sets of 6-311+(d), 6-311++G(2d,p), were used to compute its optical rotation and electronic circular dichroism at the B3LYP/6-311++G(2d,p) level in the gas phase and in solution using PCM model, respectively. UV corrections were performed in electronic circular dichroism (ECD) simulations to match the experimental ECD well. The suitable computational methods, e.g., B3LYP/6-311++G(2d,p)//B3LYP/6-311++G(2d,p) in the gas phase using zero-point energy in Boltzmann statistics, were found and suggested for optical rotation and circular dichroism computations that can be used for absolute configuration determination of chiral helical compounds. (C) 2012 Elsevier Ltd. All rights reserved.
出版日期: 2013-01-21
卷号: 69, 期号:3, 页码:1189-1194
语种: 英语
收录类别: SCI ; IC
学科分类: Chemistry, Organic
ISSN号: 0040-4020
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/16521
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.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Peoples R China
2.Hebei Univ, Minist Educ, Key Lab Med Chem & Mol Diag, Coll Life Sci, Baoding 071002, Peoples R China
3.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Zhou, Bei-Dou; Ren, Jie; Liu, Xin-Chun; Zhu, Hua-Jie.Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog,TETRAHEDRON,2013,69(3):1189-1194
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