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.

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页码：15 / 22

页数：8

相关论文

共 38 条

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

Acerboni, G ;

Beukes, JA ;

Jensen, NR ;

Hjorth, J ;

Myhre, G ;

Nielsen, CJ ;

Sundet, JK .

ATMOSPHERIC ENVIRONMENT, 2001, 35 (24) :4113-4123

[2]

[Anonymous], MLGAUSS VERSION 2 0

[3] Absolute rate determinations and temperature dependences of the gas-phase reactions of O(3P) with halogenated propenes [J].

Cometto, PM ;

Teruel, MA ;

Taccone, RA ;

Lane, SI .

CHEMICAL PHYSICS LETTERS, 2006, 417 (4-6) :480-485

[4] Study of 2-H-Heptafluoropropane and Its Thermal Decomposition Using UV Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations [J].

Copeland, G. ;

Lee, E. P. F. ;

Dyke, J. M. ;

Chow, W. K. ;

Mok, D. K. W. ;

Chau, F. T. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (10) :3540-3550

[5] Rate constant and temperature dependence for the reaction of hydroxyl radicals with 2-fluoropropane (HFC-281ea) [J].

DeMore, WB ;

Wilson, EW .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (05) :573-576

[6] Monitoring potential photochemical interference in laser-induced fluorescence measurements of atmospheric OH [J].

Dubey, MK ;

Hanisco, TF ;

Wennberg, PO ;

Anderson, JG .

GEOPHYSICAL RESEARCH LETTERS, 1996, 23 (22) :3215-3218

[7] Multi-coefficient Gaussian-3 method for calculating potential energy surfaces [J].

Fast, PL ;

Sánchez, ML ;

Truhlar, DG .

CHEMICAL PHYSICS LETTERS, 1999, 306 (5-6) :407-410

[8] MODEL-CALCULATIONS OF THE RELATIVE EFFECTS OF CFCS AND THEIR REPLACEMENTS ON GLOBAL WARMING [J].

FISHER, DA ;

HALES, CH ;

WANG, WC ;

KO, MKW ;

SZE, ND .

NATURE, 1990, 344 (6266) :513-516

[9]

Frisch M.J., 2003, GAUSSIAN 03 REV 1

[10]

Frisch M.J., 2009, Gaussian 09, Rev. A. 1

← 1 2 3 4 →