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
相关论文
共 50 条
  • [41] Thermal decomposition of CF3 and the reaction of CF2+OH→CF2O+H
    Srinivasan, N. K.
    Su, M. -C.
    Michael, J. V.
    Jasper, A. W.
    Klippenstein, S. J.
    Harding, L. B.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (01): : 31 - 37
  • [42] 克里奇中间体CH2OO与CF3CF=CF2反应的动力学研究（英文）
    陈旸
    周小虎
    刘义强
    金玉奇
    董文锐
    杨学明
    Chinese Journal of Chemical Physics, 2020, 33 (02) : 234 - 238
  • [43] Kinetics, thermochemistry and atmospheric implications for the reaction of OH radicals with CH3CF = CF2 (HFO-1243yc)
    Jabeen, Fakhra
    Kumar, Avinash
    Rajakumar, B.
    CHEMICAL PHYSICS LETTERS, 2020, 758
  • [44] Temperature dependent kinetics of the reaction OH+CF3CH2CF3
    Garland, NL
    Nelson, HH
    CHEMICAL PHYSICS LETTERS, 1996, 248 (3-4) : 296 - 300
  • [45] VIBRATIONAL SPECTRA OF CF2=CHD AND CF2=CD2
    EDGELL, WF
    ULTEE, CJ
    JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (12): : 1983 - 1992
  • [46] ATMOSPHERIC CHEMISTRY AND ENVIRONMENTAL IMPACT OF CF3CF=CH2 (HFO-1234yf), E-CF3CH=CHF (1234ze(E)), CF3CF=CF2, (FO-1216), Z-CF3CH=CHCl (HCFO-1233zd(Z)), and E-CF3-CH=CHCl (HCFO-1233zd(E))
    Wallington, T. J.
    Singh, R. R.
    1ST IIR INTERNATIONAL CONFERENCE ON THE APPLICATION OF HFO REFRIGERANTS, 2018, : 315 - 322
  • [47] THE CHEMISTRY OF SF5CF=CF2
    DEBUHR, RJ
    HOWBERT, JJ
    CANICH, JM
    GARD, GL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1980, 180 (AUG): : 15 - FLUO
  • [48] Evaluating aliphatic CF, CF2, and CF3 groups as vibrational Stark effect reporters
    Cruz, R.
    Ataka, K.
    Heberle, J.
    Kozuch, J.
    JOURNAL OF CHEMICAL PHYSICS, 2024, 160 (20):
  • [49] MULTIPLICITY OF CF2
    HEICKLEN, J
    COHEN, N
    SAUNDERS, D
    JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (05): : 1775 - &
  • [50] REACTIONS OF ORGANOTIN COMPOUNDS .X. REACTIONS OF TIN HYDRIDES WITH CF2=CFRE(CO)5, CF3CF=CFRE(CO)5, AND SOME FLUORINATED ALKENES
    AKHTAR, M
    CLARK, HC
    CANADIAN JOURNAL OF CHEMISTRY, 1969, 47 (20): : 3753 - &
12345