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. (C) 2001 Elsevier Science B.V. All rights reserved.