Computational exploration of Pd‐catalyzed C–H bond activation reactions

• Published in: International journal of quantum chemistry Vol. 118; no. 21
• Main Authors: Yang, Yun‐Fang, She, Yuanbin
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.11.2018; Wiley Subscription Services, Inc
• Subjects: Activation; Bimetals; Chemical bonds; Chemical reactions; Chemistry; CMD; computational organic chemistry; C–H bond activation; DFT; Hydrogen bonds; Metathesis; Organic chemistry; Palladium; Physical chemistry; Quantum chemistry; Quantum physics; reaction mechanisms
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.25723

Quantum chemistry is widely used to the mechanistic studies of organic and organometallic reactions. In this Review, we described the various mechanisms of palladium‐catalyzed C–H bond activation reactions, including oxidative addition, σ‐bond metathesis, 1,2‐addition, electrophilic aromatic substitution, concerted metalation‐deprotonation (CMD), and Heck‐type mechanism. The different CMD models with acetate as the base, with amidate as the base, and with the bimetallic complex are also highlighted. Various mechanisms of palladium‐catalyzed C–H bond activation reactions, including oxidative addition, σ‐bond metathesis, 1,2‐addition, electrophilic aromatic substitution, concerted metalation‐deprotonation (CMD), and Heck‐type mechanism are discussed. The different CMD models with acetate as the base, with amidate as the base, and with the bimetallic complex are also highlighted.