Theoretical study on the activation of C-H bond in ethane by PdX (X = F, Cl, Br, H, and CH) in the gas phase.

The mechanism of C-H bond activation of ethane was catalyzed by palladium halide cations (PdX (X = F, Cl, Br, H, and CH)), which was investigated using density functional theory (DFT) at B3LYP level. The reaction mechanism was taken into account in triplet and singlet spin state potential energy surfaces. For PdF, PdCl, and PdBr, the high spin states were the ground states, whereas the ground states were the low spin states in PdH and PdCH.