These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Mechanism of OH-initiated atmospheric oxidation of E/Z-CF₃CF=CFCF₃: a quantum mechanical study.
    Author: Ai LL, Liu JY.
    Journal: J Mol Model; 2014 Apr; 20(4):2179. PubMed ID: 24643465.
    Abstract:
    A detailed theoretical investigation was performed on the mechanisms for the reactions of E/Z-CF₃CF= CFCF₃ with OH radicals by means of density functional theory (DFT). The geometries and frequencies of all the stationary points and the minimum energy path (MEP) are calculated at the M06-2X/aug-cc-pVDZ level. To obtain more reliable energy information, the high-level single-point energies are further refined at the MCG3/3 level. Possible reaction pathways including the addition-elimination and the OH-initiated oxidation pathways are considered. A complete description of the possible degradation mechanisms of E/Z-CF₃CF = CFCF₃ in the absence and presence of O₂/NO has been presented. The calculated results demonstrate that the most accessible products are CF₃, CF(OH)= CFCF₃, CF(O)CHFCF₃, CF₃C(O)F, and CHFCF₃ via the dissociation reactions starting from the addition intermediates IM1E/IM1Z in the absence of O₂/NO. While in the atmosphere, IM1E/IM1Z can further react with O₂/NO to form the likely products CF₃C(O)F and HO₂. The calculated results are consistent with the experimental results.
    [Abstract] [Full Text] [Related] [New Search]