Journal of Physical Chemistry A, Vol.113, No.52, 14699-14705, 2009
Activation of Ethane C-H and C-C Bonds by Gas Phase Th+ and U+: A Theoretical Study
Two different approaches of density functional theory were used to analyze the C-H and C-C bond activation mechanisms during the reaction of bare Th+ and U+ ions with ethane. We report a complete exploration of the potential energy Surfaces taking into consideration different spin states. According to B3LYP/SDD computations the double dehydrogenation of C2H6 is thermodynamically favorable only in the case of Th+. It is shown that the overall C-H and C-C bond activation processes are exothermic in the case of Th+ and endothermic for U+. In both cases, the C-C insertion transition state barrier exceeds the energy of the ground state reactants, preventing the observation of these species under thermal conditions.