Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity

Palladium-catalyzed alkenylation of δ-C(sp(3))–H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd(2)(OAc)(4) mechanism reproduces experimental observations well, including regioselectivity and provides a deep mechanistic insight...

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Autores principales: Yan, Hui-Min, Tian, Ye, Li, Niu, Chang, Rong, Zhang, Zhu-Xia, Zhang, Xiao-Yun, Yang, Wen-Jing, Guo, Zhen, Li, Yan-Rong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085394/
https://www.ncbi.nlm.nih.gov/pubmed/35546853
http://dx.doi.org/10.1039/c8ra06077k
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author Yan, Hui-Min
Tian, Ye
Li, Niu
Chang, Rong
Zhang, Zhu-Xia
Zhang, Xiao-Yun
Yang, Wen-Jing
Guo, Zhen
Li, Yan-Rong
author_facet Yan, Hui-Min
Tian, Ye
Li, Niu
Chang, Rong
Zhang, Zhu-Xia
Zhang, Xiao-Yun
Yang, Wen-Jing
Guo, Zhen
Li, Yan-Rong
author_sort Yan, Hui-Min
collection PubMed
description Palladium-catalyzed alkenylation of δ-C(sp(3))–H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd(2)(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(sp(3))–H bonds.
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spelling pubmed-90853942022-05-10 Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity Yan, Hui-Min Tian, Ye Li, Niu Chang, Rong Zhang, Zhu-Xia Zhang, Xiao-Yun Yang, Wen-Jing Guo, Zhen Li, Yan-Rong RSC Adv Chemistry Palladium-catalyzed alkenylation of δ-C(sp(3))–H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd(2)(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(sp(3))–H bonds. The Royal Society of Chemistry 2018-08-28 /pmc/articles/PMC9085394/ /pubmed/35546853 http://dx.doi.org/10.1039/c8ra06077k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Yan, Hui-Min
Tian, Ye
Li, Niu
Chang, Rong
Zhang, Zhu-Xia
Zhang, Xiao-Yun
Yang, Wen-Jing
Guo, Zhen
Li, Yan-Rong
Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title_full Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title_fullStr Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title_full_unstemmed Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title_short Computational study on palladium-catalyzed alkenylation of remote δ-C(sp(3))–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
title_sort computational study on palladium-catalyzed alkenylation of remote δ-c(sp(3))–h bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085394/
https://www.ncbi.nlm.nih.gov/pubmed/35546853
http://dx.doi.org/10.1039/c8ra06077k
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