Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHClFOH)

摘要

A complete potential energy surface for the CHClFOH system was calculated at the G3(MP2) level. The calculations reveal that the four-center 1,2-HX (X=F, Cl) elimination mechanism rather than the bond scission mechanism dominate decomposition of CHClFOH. The results are valuable to understand the atmospheric chemistry of HCFC-31.