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学科主题: 金属有机化学
题名: Mechanistic Insights into the Pd-Catalyzed Intermolecular Asymmetric Allylic Dearomatization of Multisubstituted Pyrroles: Understanding the Remarkable Regio- and Enantioselectivity
其他题名: 钯催化多取代吡咯的分子间不对称烯丙基去芳构化的机理考察: 理解反应优异的区域选择性与对映选择性
作者: Zheng C(郑超); Zhuo CX(卓春祥); You SL(游书力)
通讯作者: 郑超 ; 游书力
刊名: J. Am. Chem. Soc.
发表日期: 2014
DOI: 10.1021/ja5080135
卷: 136, 期:46, 页:16251-16259
收录类别: SCI
英文摘要: In this article we report a comprehensive density functional theory study on the Pd-catalyzed intermolecular asymmetric allylic dearomatization reactions of multisubstituted pyrroles. The calculated results are in line with the previous experimental observations (J. Am. Chem. Soc. 2014, 136, 6590), and the remarkable regio- and enantioselectivity are well explained. Of all the potential nudeophilic sites around the multisubstituted pyrrole ring, the reaction always occurs at the position where the HOMO of the molecule distributes most significantly. In contrast to the common view on the enantioselectivity of the Pd-catalyzed asymmetric allylic substitution reactions, we find that the steric interaction between the nucleophile and the chiral ligand does not have the dominating effect on the enantioselectivity of the reaction. Instead, the interaction between the allyl moiety and the incoming nucleophile plays an important role in the enantioselectivity-determining process.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/39130
Appears in Collections:金属有机化学国家重点实验室_期刊论文

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作者单位: 中科院上海有机化学研究所

Recommended Citation:
Zheng C,Zhuo CX,You SL. Mechanistic Insights into the Pd-Catalyzed Intermolecular Asymmetric Allylic Dearomatization of Multisubstituted Pyrroles: Understanding the Remarkable Regio- and Enantioselectivity[J]. J. Am. Chem. Soc.,2014,136(46):16251-16259.
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