Journal article
Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study
Abstract
Competing reaction mechanisms, substituent effects, and regioselectivities of Ni(PPh3)2-catalyzed [2 + 2 + 2] carboryne-alkyne cycloadditions were characterized by density functional theory using the real chemical systems and solvent effects considered. A putative mechanism involving the following steps was characterized: (1) exothermic carboryne-catalyst complexation and nucleophilic attack by the first alkyne; (2) insertion of the second …
Authors
Mu W-H; Xia S-Y; Li J-X; Fang D-C; Wei G; Chass GA
Journal
The Journal of Organic Chemistry, Vol. 80, No. 18, pp. 9108–9117
Publisher
American Chemical Society (ACS)
Publication Date
September 18, 2015
DOI
10.1021/acs.joc.5b01464
ISSN
0022-3263