Citation: YANG Jing. Reaction-path Dynamics and Theoretical Rate Constants for the Reaction of CH₃CH₂OCF₃ with HOOO Radical[J]. Chinese Journal of Structural Chemistry, ;2015, 34(2): 167-178. doi: 10.14102/j.cnki.0254-5861.2011-0480 shu

Reaction-path Dynamics and Theoretical Rate Constants for the Reaction of CH₃CH₂OCF₃ with HOOO Radical

YANG Jing ^,

1.
Department of Chemistry, Tangshan Normal College, Tangshan 063000, China

Corresponding author: YANG Jing,
Received Date: 20 August 2014
Available Online: 26 November 2014
Fund Project: the 111 Project of China (No.B07012) (No. Z2011115) the Natural Science Foundation of Hebei Province (No. B2012105002) (No.B07012) the Research Foundation of Tangshan Administration of Science & Technology(131302115b) (No. B2012105002)the Research Foundation of Tangshan normal college (2013A04) (131302115b)

A dynamic method is employed to study the reaction mechanisms of CH₃CH₂OCF₃ with the hydrogen trioxy (HOOO) radical. In our paper, the geometries and harmonic vibrational frequencies of all the stationary points and minimum energy paths (MEPs) are calculated at the MPW1K/6-31+G(d,p) level of theory, and the energetic information along MEPs is further refined by the CCSD/6-31+G(df,p) level of theory. The rate constants are evaluated with the conventional transition-state theory (TST), the canonical variational transition-state theory (CVT), the microcanonical variational transition-state theory (μVT), the CVT coupled with the small-curvature tunneling (SCT) correction (CVT/SCT), and the μVT coupled with the Eckart tunneling correction (μVT/Eckart) based on the ab initio calculations in the temperature range of 200~3000 K. The theoretical results are important in determining the atmospheric lifetime and the feasible pathways for the loss of HFEs.
- hydrogen abstraction,
- hydrogen trioxy,
- CH₃CH₂OCF₃,
- rate constants,
- ab initio
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