The C–H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study

The C–H bond dissociation enthalpies for 12 haloether molecules were computed from the results of density functional theory calculations using B3LYP exchange-correlation functional in conjunction with two basis sets, such as 6-311G(d,p) and 6-311++G(2d,p). The trend in reactivity towards hydrogen abstraction by OH radical has been discussed in the light of the C–H bond dissociation enthalpies. Good correlation has been observed between the activation energies for the hydrogen abstraction from haloethers by OH radical and the corresponding C–H bond dissociation enthalpy values.