Mechanistic Study of Palladium‐Catalyzed Oxidative C–H/C–H Coupling of Polyfluoroarenes with Simple Arenes

Content Provider	Semantic Scholar
Author	Tang, Shi‐ya Yu, Hai‐zhu You, Wan‐li Guo, Qing-Xiang
Copyright Year	2013
Abstract	Pd‐catalyzed oxidative C–H/C–H coupling reaction is an emerging type of C–H activation reaction, which attracts great interests because both reaction partners do not require pre‐functionalization. In the present study, we employed DFT methods to investigate the mechanism of Pd(OAc)2‐catalyzed oxidative C–H/C–H coupling of pentafluorobenzene with benzene. Four possible pathways were examined in the C–H activation part: path A benzene‐pentafluorobenzene mechanism (C–H activation of benzene occurs before the C–H activation of pentafluorobenzene), path B pentafluorobenzene‐benzene mechanism (C–H activation of benzene occurs after the C–H activation of pentafluorobenzene), path C benzene‐pentafluorophenylsilver mechanism (C–H activation of benzene and subsequent transmetalation with pentafluorophenyl silver complex), path D pentafluorophenylsilverbenzene mechanism (transmetalation with pentafluorophenyl silver complex and subsequent C–H activation of benzene). Based on the calculations, the sequences of two C–...
Starting Page	415
Ending Page	423
Page Count	9
File Format	PDF HTM / HTML
DOI	10.1063/1674-0068/26/04/415-423
Volume Number	26
Alternate Webpage(s)	http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/create_pdf.aspx?file_no=130426109&flag=1&quarter_id=4&year_id=2013
Alternate Webpage(s)	https://doi.org/10.1063/1674-0068%2F26%2F04%2F415-423
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article