Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH 2FCl: A DFT study

Abstract

The reaction of Pt ( 3D, 1S) with CH 2FCl 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 H 2-elimination were proposed and the experimentally observed product CHF–PtHCl is in fact reaction intermediate.