Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Ci atoms and fate of alkoxy radical at 298 K

摘要

Detailed theoretical investigation has been performed on the mechanism, kinetics and thermochemistry of the gas phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms using M06-2X/6-31 +G(d,p) level of theory. The energetic calculations were refined by using aug-cc-pVTZ basis set. Our calculations reveal that OH-initiated hydrogen abstraction is thermodynamically and kinetically more facile than that from the Cl-initiated hydrogen abstraction. Using group-balanced isodesmic reactions, the standard enthalpies of formation (AH/) for species and bond dissociation energies for C-H bond are also reported.