The role of the cyclopentadienyl ligand in the σ-bond activation of methane

Journal of the American Chemical Society

Volumn 122, Issue 2, 2000, Pages 392-393

  Carpenter, Catherine J ^a   Van Koppen, Petra A M ^a   Bowers, Michael T ^a   Perry, Jason K ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b First Principles Research Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE; COBALT; LIGAND; METHANE; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL BOND; CIRCULAR DICHROISM; DISSOCIATION; ELECTRON; MASS SPECTROMETRY; OXIDATION; PETROCHEMICAL INDUSTRY;

EID: 0033972185     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja992551z     Document Type: Article

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29. The C-C coupling TS has not yet been located despite an extensive search. It is not clear if the problem is with the DFT method or if we have not yet found the correct configuration. Both experiment and theory indicate the proposed mechanism is viable and the C-C coupling TS must be at low energy. The search will continue and results will be presented in the full paper.