Organometallics
Organometallics
5 years ago

Experimental and Computational Evidence for 1,4-Diradical Intermediates in Reactions of Cobalt Fluorocarbene Complexes with Terminal Aryl-alkynes to give Metallacyclobutenes

Experimental and Computational Evidence for 1,4-Diradical Intermediates in Reactions of Cobalt Fluorocarbene Complexes with Terminal Aryl-alkynes to give Metallacyclobutenes
R. Tom Baker, Russell P. Hughes, Graham M. Lee, Ilia Korobkov, Daniel J. Harrison, Alicia S. C. Leung
Cobalt fluorocarbene complex CpCo(═CF(CF3))(PPh2Me) (Cp = η5-cyclopentadienyl) reacts with para-substituted phenylacetylenes to furnish partially fluorinated cobaltacyclobutene complexes [Cp(PPh2Me)Co{κ2-C(Ar)═CHCF(CF3)}], which were isolated and characterized by elemental analysis, multinuclear NMR and UV–vis spectroscopy, and X-ray crystallography. The scope of reactivity between CpCo(═CFRF)(L) and various alkynes was explored. The detailed pathway for the [2 + 2] cycloaddition reaction was investigated using a combination of kinetic studies and DFT computational chemistry (M06/def2-TZVP), with a 1,4 diradical species identified as the key intermediate.

Publisher URL: http://dx.doi.org/10.1021/acs.organomet.7b00344

DOI: 10.1021/acs.organomet.7b00344

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