Title of article
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
Author/Authors
Ai، نويسنده , , Li-ling and Duan، نويسنده , , Xuemei and Liu، نويسنده , , Jing-yao، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
8
From page
15
To page
22
Abstract
Quantum mechanical calculations have been performed at the MCG3//M06-2X/aug-cc-pVDZ level to explore the OH-initiated oxidation of CF3CFCF2. The calculated results show that the CF3CFCF2 + OH reaction occurs via addition–elimination mechanism, leading to products CF3CFCF(O), CF3C(O)CF2 and HF. In the presence of O2/NO, the primary products are CF3C(O)F and CF2(O), in good agreement with the experimental observations.
Keywords
Density functional theory , Reaction Mechanism , OH radicals , CF3CFCF2 , MCG3/3
Journal title
Computational and Theoretical Chemistry
Serial Year
2013
Journal title
Computational and Theoretical Chemistry
Record number
2286239
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