Computational study on palladium-catalyzed alkenylation of remote δ-C(sp3)–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity |
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| Authors: | Hui-Min Yan Ye Tian Niu Li Rong Chang Zhu-Xia Zhang Xiao-Yun Zhang Wen-Jing Yang Zhen Guo Yan-Rong Li |
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| Affiliation: | College of Material Science & Engineering, Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Shanxi 030024 P. R. China.; Department of Earth Science and Engineering, Taiyuan University of Technology, Shanxi 030024 P. R. China, |
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| Abstract: | ![]()
Palladium-catalyzed alkenylation of δ-C(sp3)–H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd2(OAc)4 mechanism reproduces experimental observations well, including regioselectivity and provides a deep mechanistic insight complementing the monomeric Pd(OAc)2 mechanism recently reported by Chen''s group. In addition, the economical heterodimeric Ni–Pd(OAc)4 was predicted to be a potential species for such alkenylation of δ-C(sp3)–H bonds.Palladium-catalyzed alkenylation of δ-C(sp3)–H bonds with alkynes was conducted by DFT calculations, showing that the dimeric Pd2(OAc)4 mechanism reproduces experimental observations well. |
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