Competitive activation of C-H and C-X bonds in gas phase reaction of Pt with CH2FCl: A DFT study

The reaction of Pt (3D, 1S) with CH2FCl was theoretically investigated using B3LYP method. The results indicate that C-F, C-Cl and C-H bonds can be activated by Pt atom. C-F bond activation has the highest energy barriers on both triplet and singlet surfaces (154.6 and 58.5 kJ/mol, respectively). C-Cl bond activation has lower barrier on triplet surface (98.3 kJ/mol), and it is barrierless process on singlet surface. C-H activation was only found on triplet surface with a barrier of 92.3 kJ/mol. Pathways for the HF, HCl and H2-elimination were proposed and the experimentally observed product CHF-PtHCl is in fact reaction intermediate.