Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt~+: A density functional study

摘要

The potential energy surfaces (PESs) and the detailed mechanisms of the reaction of platinum cation with ethane have been investigated by the UB3LYP method. Calculations show that the overall reactions are exothermic by 34.0 and 38.9 kcal/mol for 1,1- and 1,2-elimination of single dihydrogen, respectively, and 3.3 kcal/mol for twofold dihydrogen elimination. Predicted substantial differences in exothermicity and barriers for the rate-determining steps between single and twofold dehydrogenations could justify the conclusions from FTICR-MS experimental studies on the dehydrogenation of C_2H_6 by Pt~+.