Ab initio s tudies on the reactivity and thermal d ecomposition of the CF۳O CH۲O radical

Due t o the signifi cant role played by haloalkoxy radic als formed from hydrofluoroethers in the destruction of a variety of org anic compo unds released into the atmosphere, studying the fate of CF۳OCH۲O formed from H FE-۱۴۳a is needed fro m the viewpoint of unde rstanding its role in atm ospheric c hemistry [۱ ]. In the present invest igation, we performed a computational study on the dec omposition pathways of CF۳OCH۲ O radical in volving C- H and C-O bond scissio n as given by reactio ns (۱), (۲), (۳a) and ( ۳b) (shown in Figure) using high level accura cy methods. Rate constants for th e above thre e considered channels are calculated by utilizing canonical transition state theor y (CTST). Attempts have been m ade to searc h for transition states on the corresponding p otential ener gy surfaces and the en ergy barriers are calculated. Existence of transi tion states is ascertained by making intrinsic reaction coor dinate (IRC) calculation.

کلیدواژه ها:

Deco mposition ، H FE-۱۴۳a ، I RC ، Canonic al transition state theory