A Catalyst with Two-Coordinate Nickel: Theoretical and Catalytic Studies (pages 818–823)
Kartik Chandra Mondal, Prinson P. Samuel, Yan Li, Herbert W. Roesky, Sudipta Roy, Lutz Ackermann, Navdeep S. Sidhu, George M. Sheldrick, Elena Carl, Serhiy Demeshko, Susmita De, Pattiyil Parameswaran, Liviu Ungur, Liviu F. Chibotaru and Diego M. Andrada
Article first published online: 23 JAN 2014 | DOI: 10.1002/ejic.201301598
The synthesis of (cAAC)2NiIICl2 (1) and its conversion into (cAAC)2Ni (2) through reduction is reported [cAAC = cyclic (alkyl)(amino)carbene]. Efficient reductive homocoupling of unactivated aryl chlorides and fluorides is catalyzed by 2 through C–Cl and C–F bond activation. Detailed high-level theoretical investigations are performed to understand the electronic and catalytic cycle of 2.