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Computational exploration of Pd‐catalyzed C–H bond activation reactions
Author(s) -
Yang YunFang,
She Yuanbin
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25723
Subject(s) - metalation , chemistry , metathesis , bimetallic strip , deprotonation , palladium , electrophile , electrophilic aromatic substitution , catalysis , electrophilic substitution , oxidative addition , electrophilic addition , photochemistry , computational chemistry , reaction mechanism , combinatorial chemistry , medicinal chemistry , organic chemistry , ion , polymerization , polymer
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.