Prediction of the reactive intermediates in alkane activation by tris(pyrazolyl borate)rhodium carbonyl
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Two intermediates are observed in the time-resolved IR spectra of the photoinitiated alkane (RH) activation reaction of Tp*Rh(CO)(2) (Tp* = HB-(3,5-dimethylpyrazolyl). Density functional calculations suggest that the first observed intermediate is (eta(3)-Tp*)Rh(CO)...(RH) (RH weakly bound), which subsequently rearranges to (eta(2)-Tp*)Rh(CO)(RH) (RH strongly bound) before undergoing oxidative addition to the product (eta(3)-Tp*)-Rh(CO)(R)(H).
Source:Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 1998, 102, 11, 1963-1964
- Amer Chemical Soc, Washington