Theoretical studies on the reaction mechanism of CF3CF=CF2 with OH

被引：15
|
作者：
Ai, Li-ling [1 ]
Duan, Xue-mei [1 ]
Liu, Jing-yao [1 ]
机构：
[1] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1013卷
关键词：
CF3CF=CF2; OH radicals; Density functional theory; MCG3/3; Reaction mechanism; RATE CONSTANTS; THERMOCHEMICAL KINETICS; HYDROXYL RADICALS; BASIS-SETS; ATOMS; SPECTROSCOPY; COEFFICIENTS; O(P-3); SUITE;
D O I：
10.1016/j.comptc.2013.02.017
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Quantum mechanical calculations have been performed at the MCG3//M06-2X/aug-cc-pVDZ level to explore the OH-initiated oxidation of CF3CF=CF2. The calculated results show that the CF3CF=CF2 + OH reaction occurs via addition-elimination mechanism, leading to products CF3CFCF(O), CF3C(O)CF2 and HF. In the presence of O-2/NO, the primary products are CF3C(O)F and CF2(O), in good agreement with the experimental observations. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：15 / 22
页数：8
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