Ab initio and RRKM studies of the unimolecular reactions of CH2XCHFO (X=H, F) radicals

作者：Hou H; Wang BS^*; Gu YS

来源：Physical Chemistry Chemical Physics, 2000, 2(1): 61-65.

DOI：10.1039/a907481c

The unimolecular reaction mechanism of the CH2XCHFO (X = H, F) radicals was studied using the ab initio G2(MP2, SVP) theory. Three kinds of reaction pathways, namely bond scission, three-center elimination of HF and isomerization, were examined. Both the energy-specific rate constant [k(E)] and the thermal rate constant [k (T, P)] were evaluated using the RRKM theory and the ab initio data. These theoretical calculations support the proposal that the C-C bond scissions dominate the decomposition of CH2XCHFO (X = H, F). The major products of the unimolecular reactions should be CH2X and CHFO. Furthermore, it is concluded that the lifetimes of CH3CHFO and CH2FCHFO are both very short in the atmosphere.

• 出版日期2000
• 单位山东大学