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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/s11033-011-0884-1

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0948-5023

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Mechanism of OHinitiated atmospheric oxidation of

Authors: Liling Ai Jingyao Liu
Publish Date: 2014/03/19
Volume: 20, Issue: 4, Pages: 2179-
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Abstract

A detailed theoretical investigation was performed on the mechanisms for the reactions of E/ZCF3CF = 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 M062X/augccpVDZ level To obtain more reliable energy information the highlevel singlepoint energies are further refined at the MCG3/3 level Possible reaction pathways including the additionelimination and the OHinitiated oxidation pathways are considered A complete description of the possible degradation mechanisms of E/ZCF3CF = CFCF3 in the absence and presence of O2/NO has been presented The calculated results demonstrate that the most accessible products are CF3 CFOH = CFCF3 CFOCHFCF3 CF3COF 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 CF3COF and HO2 The calculated results are consistent with the experimental results

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