文摘
Density functional calculations have been carried out to determine the energetics related to nondissociative and dissociative electron attachment to c-C5F6Cl2 (1,2-dichlorohexafluorocyclopentene) and c-C6F8Cl2 (1,2-dichlorooctafluorocyclohexene). Beckes three-parameter functional B3PW91 was used with the 6-311+G(3df) basis set to determine total energies of the parent neutrals and anions, and of dissociation fragments, at 0 and 298 K. From these total energies, electron affinities, bond enthalpies, and electron attachment reaction enthalpies were determined. The electron affinities of c-C5F6Cl2 and c-C6F8Cl2 were found to be 1.17 and 1.46 eV, respectively. Implications for the experimental results are discussed, notably that dissociative electron attachment to c-C5F6Cl2 (and probably to c-C6F8Cl2 as well) is endothermic.