| Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog | |
| Zhou, Bei-Dou1,3; Ren, Jie1,2; Liu, Xin-Chun3; Zhu, Hua-Jie1,2 | |
| 通讯作者 | Liu, XC (reprint author), Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China. ; zhuhuajie@hotmail.com |
| 2013-01-21 | |
| 发表期刊 | TETRAHEDRON
 |
| ISSN | 0040-4020 |
| 卷号 | 69期号:3页码:1189-1194 |
| 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. |
| 关键词 | Absolute Configuration (2r Dft 3s)-rubiginone a(2) Analogue Synthesis Optical Rotation Electronic Circular Dichroism |
| 学科领域 | Chemistry, Organic |
| 收录类别 | SCI ; IC |
| 语种 | 英语 |
| WOS记录号 | WOS:000315060600027 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/16521 |
| 专题 | 植物化学与西部植物资源持续利用国家重点实验室 |
| 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 |
| 推荐引用方式 GB/T 7714 | Zhou, Bei-Dou,Ren, Jie,Liu, Xin-Chun,et al. Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog[J]. TETRAHEDRON,2013,69(3):1189-1194. |
| APA | Zhou, Bei-Dou,Ren, Jie,Liu, Xin-Chun,&Zhu, Hua-Jie.(2013).Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog.TETRAHEDRON,69(3),1189-1194. |
| MLA | Zhou, Bei-Dou,et al."Theoretical and experimental study of the absolute configuration of helical structure of (2R,3S)-Rubiginone A(2) analog".TETRAHEDRON 69.3(2013):1189-1194. |
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