Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom
First detail theoretical study using DFT theory. Potential energy surface of the reaction shows an indirect mechanism with the involvement of pre- and post-reaction complexes. Rate constant for reactions with Cl atoms are reported for the first time. Hydrogen abstraction from the CH2 group is more facile. Thermochemistry including BDE (D0298) and ?fH298 are also reported.
rate constant hydrofluoroether m06-2x isodesmic reaction atmospheric lifetime