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Volumn 15, Issue 46, 2009, Pages 12681-12688

Nickel-catalyzed cross-coupling of alkyl zinc halides for the formation of C(sp2)-C(sp3) bonds: Scope and mechanism

Author keywords

C C coupling; Density functional calculations; Homogeneous catalysis; Nickel; Radical reactions

Indexed keywords

ALKENYL HALIDES; C-C COUPLING; CATALYST LOADINGS; CATALYTIC CYCLES; CROSS-COUPLINGS; DENSITY-FUNCTIONAL CALCULATIONS; DFT STUDY; GOOD YIELD; HOMOGENEOUS CATALYSIS; NEGISHI CROSS-COUPLING; OPTIMAL CONDITIONS; OXIDATIVE ADDITIONS; RADICAL REACTIONS; REDUCTIVE ELIMINATION; ROOM TEMPERATURE; TRANSMETALATION; ZINC HALIDE;

EID: 71549116081     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200901913     Document Type: Article
Times cited : (87)

References (62)
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    • note
    • 2] (cod = l,5-cyclooctadiene) was less convenient too. See the Supporting Information for details on the optimisation of the reaction conditions.
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    • note
    • Although DFT calculations with the basis set used cannot be employed for calculation of reliable absolute energies, the calculated activation energy values are much higher than those we obtained with the same approximations in our previous studies. For that reason and for the low activation energies we have found for the alternative pathways, we may disregard these mechanisms.
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    • note
    • 0 intermediates.
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    • 2 will be coordinated to THF.
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    • note
    • -1 more stable in THF), and facile isomerisation could take place according to the behaviour of different starting structures during the geometry-optimisation calculations. We have not attempted to locate transition states for these isomerisations.


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