Experimental and Computational Evidence for 1,4-Diradical Intermediates in Reactions of Cobalt Fluorocarbene Complexes with Terminal Aryl-alkynes to give Metallacyclobutenes
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https://figshare.com/articles/dataset/Experimental_and_Computational_Evidence_for_1_4-Diradical_Intermediates_in_Reactions_of_Cobalt_Fluorocarbene_Complexes_with_Terminal_Aryl-alkynes_to_give_Metallacyclobutenes/5173564
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资源简介：
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.
创建时间：
2017-07-05
