Methane exchange reaction, adduct complexes

The methane exchange reaction, T.3 and T.12, also should occur more easily for scandium-methyl than for lutetium-methyl. As seen from Table IV, Adduct I, Cl2LuCH3(CH4), is calculated to be only kinetically stable and lies 4.6 kcal/mol higher than reactants. The transition state separating reactants and the CH4 complex was not located. However, Adduct I for Sc, Cp2ScCH3(CH4), is thermodynamically stable by 6.0 kcal/mol relative to the reactants. The barrier for methane exchange is calculated to be 25.9 and 10.8 kcal/mol relative to the reactants, respectively, for the Lu and Sc compounds. In the transition state the distances of the two reacting CH bonds... 

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