NDLI: Mechanism of OH-initiated atmospheric oxidation of E/Z-CF3CF = CFCF3: a quantum mechanical study

Content Provider	Springer Nature Link
Author	Ai, Li ling Liu, Jing yao
Copyright Year	2014
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. Figure Mechanism of OH-initiated atmospheric oxidation of E/Z-CF3CF = CFCF3
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-03-19
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	E/Z-CF3CF = CFCF3 OH radicals Reaction mechanism Theoretical calculations Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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