Theoretical Study on the Reaction of (Z)-CF3CH=CHCF3 with OH Radicals

被引：8

作者：

Ai, Li-ling ^{[1
]}

Liu, Jing-yao ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2014年 / 114卷 / 03期

关键词：

Theoretical calculations; Reaction mechanism; PES; (Z)-CF3=CHCHCF3; OH radicals; GAS-PHASE REACTION; RATE CONSTANTS; THERMOCHEMICAL KINETICS; RATE COEFFICIENTS; BASIS-SETS; PATH; MECHANISM; SUITE;

D O I：

10.1002/qua.24535

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：

The mechanism on the OH-initiated atmospheric oxidation reaction of (Z)-CF3CHCHCF3 with and without O-2/NO has been investigated theoretically. The electronic structure information of the potential energy surface was obtained at the M06-2X/aug-cc-pVDZ level, and the single-point energies were refined by MCG3/3 method. The calculations show that the (Z)-CF3CHCHCF3 + OH reaction occurs via addition-elimination mechanism, leading to products CF3 and CF3CHCH(OH), rather than H-abstraction mechanism at low temperature. Under atmospheric condition, the OH-addition intermediate is likely to react rapidly with O-2/NO, and the likely products are CF3C(O)H, CF2(O), CF3CH(OH)CH(O), FNO, and HO2, as is proposed by experiment. (c) 2013 Wiley Periodicals, Inc.

引用

页码：176 / 182

页数：7

共 34 条

[1] Atmospheric degradation and global warming potentials of three perfluoroalkenes [J].