Heterolytic CH activation with a cyclometalated platinum(II) 6-phenyl-4,4′-di-tert-butyl-2,2-bipyridine complex

Organometallics

Volumn 25, Issue 20, 2006, Pages 4734-4737

  Young, Kenneth J H ^a   Meier, Steven K ^a   Gonzales, Jason M ^b   Oxgaard, Jonas ^b   Goddard III, William A ^b   Periana, Roy A ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIPYRIDINE COMPLEX; HETEROLYTIC CH ACTIVATION; LIGAND; TRIFLUOROACETIC ACID;

ACETIC ACID; ACTIVATION ANALYSIS; BENZENE; COMPLEXATION; HYDROCARBONS; NITROGEN COMPOUNDS; PLATINUM COMPOUNDS;

ORGANOMETALLICS;

EID: 33749867960     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om060410h     Document Type: Article

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34. Details for the theoretical calcualtions can be found in the Supporting Information. To simplify the calculations, the tert-butyl groups were replaced by methyl groups.
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36. 3, Z = 4, final R indices (I > 2σ(I)) R1 = 0.0298, wR2 = 0.0638. Details for the crystal structure can be found in the Supporting Information.
37. The -l.8 kcal/mol value listed for the solvente complex is the relative energy with respect to the reference reactant computed using solvent-optimized structures and energetics. All other values are enthalpies using gas-phase structures with single-point solvation corrections. A full energy diagram can be found in the Supporting Information.
38. We define the CH activation reaction as a two-step process-hydrocarbon coordination and CH cleavage-and the barrier for this process is the sum of these two steps.