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. Issue 53 (28th August 2018)

• Record Type: Journal Article
• Authors: Yan, Hui-Min; Tian, Ye; Li, Niu; Chang, Rong; Zhang, Zhu-Xia; Zhang, Xiao-Yun; Yang, Wen-Jing; Guo, Zhen; Li, Yan-Rong
• Is Part Of: RSC advances. Volume 8:Issue 53(2018)
• Page Start: 30186
• Page End: 30190
• Publication Date: 2018-08-28
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra06077k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Palladium-catalyzed alkenylation of δ-C(sp 3 )–H bonds with alkynes was conducted by DFT calculations, showing that the dimeric Pd2 (OAc)4 mechanism reproduces experimental observations well. Abstract : 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 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(sp 3 )–H bonds.