Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl Academic Article uri icon

abstract

  • 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 suggest that the first observed intermediate is (η3-Tp*)Rh(CO)⋯(RH) (RH weakly bound), which subsequently rearranges to (η2-Tp*)Rh(CO)(RH) (RH strongly bound) before undergoing oxidative addition to the product (η3-Tp*)-Rh(CO)(R)(H).

author list (cited authors)

  • Zarić, S., & Hall, M. B.

citation count

  • 33

publication date

  • March 1998