Importance of quantum effects for C-H bond activation reactions

Authors :: Espinosa-Garcia, Joaquin
Corchado, Jose C.
Truhlar, Donald G.
Source :: Journal of the American Chemical Society. Oct 15, 1997, Vol. 119 Issue 41, p9891, 6 p.
Publication Year :: 1997
Abstract: The reaction rate constant of the trans-Rh(PHsub3)sub3C1(etasuper2-CHsub4) to RH(PHsub3)sub2-CIH(CHsub3) rearrangement, where the C-H bond of methane is activated, is calaculated. Density functional theory based on the direct dynamics approach was used to obtain Born-Oppenheimer potential energies, reaction-path geometries and vibrational frequences.