A combined gas-phase, solution-phase, and computational study of C-H activation by cationic Iridium(III) complexes

Journal of the American Chemical Society

Volumn 119, Issue 44, 1997, Pages 10793-10804

  Hinderling, Christian ^a   Feichtinger, Derek ^a   Plattner, Dietmar A ^a   Chen, Peter ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE; CATION; IRIDIUM COMPLEX;

ARTICLE; GAS; ISOTOPE LABELING; MASS SPECTROMETRY; MODEL;

EID: 0030813244     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970995u     Document Type: Article

References (39)

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37. 3) (M = Al, Sc) were reoptimized at the CAS(4,4)/LANL1DZ level. Frequencies at this level were then computed and used to guide the estimates for the current system.
38. -1) produced deconvoluted thresholds that differed by much less than the stated ±0.1 eV error bounds.
39. The internal rotor energy levels were computed from the reduced moments of inertia for rotation of the Cp ligand, the trimethylphosphine unit as a whole, and the individual methyl groups, using the computed equilibrium geometry of 6. See: Berry, R. S.; Rice, S. A.; Ross, J. Physical Chemistry, 1st ed.; John Wiley: New York, 1980; p 771. Two methyl rotors, and rotation of the phosphine unit, are lost at the transition state, which accounts for the marked effect on the computed threshold energy.