Issue 53, 2018, Issue in Progress
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RSC Advances

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†

Hui-Min Yan,a   Ye Tian,a   Niu Li,a   Rong Chang,a   Zhu-Xia Zhang, ORCID logo a   Xiao-Yun Zhang,a   Wen-Jing Yang,a   Zhen Guo ORCID logo *a  and  Yan-Rong Li*b  

* Corresponding authors

a College of Material Science & Engineering, Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Shanxi, P. R. China
E-mail: guozhen@tyut.edu.cn

b Department of Earth Science and Engineering, Taiyuan University of Technology, Shanxi 030024, P. R. China
E-mail: li.dennis@hotmail.com

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.

Graphical abstract: 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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Article information

DOI
https://doi.org/10.1039/C8RA06077K
Article type
Paper
Submitted
17 Jul 2018
Accepted
20 Aug 2018
First published
28 Aug 2018
This article is Open Access
Creative Commons BY license

RSC Adv., 2018,8, 30186-30190

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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

H. Yan, Y. Tian, N. Li, R. Chang, Z. Zhang, X. Zhang, W. Yang, Z. Guo and Y. Li, RSC Adv., 2018, 8, 30186 DOI: 10.1039/C8RA06077K

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