[1] |
HODNEBROG, ETMINAN M, FUGLESTVEDT J S, et al. Global warming potentials and radiative efficiencies of halocarbons and related compounds: A comprehensive review [J]. Reviews of Geophysics, 2013, 51(2): 300-378. doi: 10.1002/rog.20013
|
[2] |
ABAS N, KALAIR A R, KHAN N, et al. Natural and synthetic refrigerants, global warming: A review [J]. Renewable and Sustainable Energy Reviews, 2018, 90: 557-569. doi: 10.1016/j.rser.2018.03.099
|
[3] |
BIRMPILI T. Montreal protocol at 30: The governance structure, the evolution, and the Kigali amendment [J]. Comptes Rendus Geoscience, 2018, 350(7): 425-431. doi: 10.1016/j.crte.2018.09.002
|
[4] |
FLERLAGE H, VELDERS G J M, de BOER J. A review of bottom-up and top-down emission estimates of hydrofluorocarbons (HFCs) in different parts of the world [J]. Chemosphere, 2021, 283: 131208. doi: 10.1016/j.chemosphere.2021.131208
|
[5] |
YI L Y, WU J, AN M D, et al. The atmospheric concentrations and emissions of major halocarbons in China during 2009-2019 [J]. Environmental Pollution, 2021, 284: 117190. doi: 10.1016/j.envpol.2021.117190
|
[6] |
GLIGOROVSKI S, STREKOWSKI R, BARBATI S, et al. Environmental implications of hydroxyl radicals ((•)OH) [J]. Chemical Reviews, 2015, 115(24): 13051-13092. doi: 10.1021/cr500310b
|
[7] |
SUN X Y, HU Y M, XU F, et al. Mechanism and kinetic studies for OH radical-initiated atmospheric oxidation of methyl propionate [J]. Atmospheric Environment, 2012, 63: 14-21. doi: 10.1016/j.atmosenv.2012.08.045
|
[8] |
LIAO Z H, ZENG M, WANG L M. Atmospheric oxidation mechansim of polychlorinated biphenyls (PCBs) initiated by OH radicals [J]. Chemosphere, 2020, 240: 124756. doi: 10.1016/j.chemosphere.2019.124756
|
[9] |
SHI X L, ZHANG R M, LI Y F, et al. Mechanism theoretical study on OH-initiated atmospheric oxidation degradation of dimethoate [J]. Journal of Molecular Structure, 2018, 1163: 61-67. doi: 10.1016/j.molstruc.2018.02.104
|
[10] |
HOLTOMO O, NGUE'ZEO H, NSANGOU M, et al. Theoretical investigation of the atmospheric implication for the reaction of •OH radical with CF2C(CH3)-CX3, X = H, F [J]. Journal of Molecular Graphics and Modelling, 2021, 106: 107905. doi: 10.1016/j.jmgm.2021.107905
|
[11] |
GUPTA P, RAJAKUMAR B. A theoretical insight on the kinetics for the reaction of (E)-/ (Z)-CHF=CF(CF2)x=1, 2CF3 with OH radicals under tropospheric conditions [J]. Journal of Fluorine Chemistry, 2019, 222/223: 31-45. doi: 10.1016/j.jfluchem.2019.04.009
|
[12] |
JABEEN F, KUMAR A, RAJAKUMAR B. Kinetics, thermochemistry and atmospheric implications for the reaction of OH radicals with CH3CF = CF2 (HFO-1243yc) [J]. Chemical Physics Letters, 2020, 758: 137933. doi: 10.1016/j.cplett.2020.137933
|
[13] |
GOGOI P, PAUL S, MISHRA B K, et al. Tropospheric oxidation of 1H-heptafluorocyclopentene (cyc-CF2CF2CF2CF═CH–) with OH radicals: Reaction mechanism, kinetics, and global warming potentials [J]. ACS Earth and Space Chemistry, 2021, 5(7): 1792-1800. doi: 10.1021/acsearthspacechem.1c00124
|
[14] |
XU C, WANG C Y, LI B, et al. Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH CHF [J]. Physical Chemistry Chemical Physics, 2019, 21(3): 1367-1374. doi: 10.1039/C8CP06647G
|
[15] |
HSU K J, DEMORE W B. Rate constants and temperature dependences for the reactions of hydroxyl radical with several halogenated methanes, ethanes, and propanes by relative rate measurements [J]. The Journal of Physical Chemistry, 1995, 99(4): 1235-1244. doi: 10.1021/j100004a025
|
[16] |
CHEN L, UCHIMARU T, KUTSUNA S, et al. Kinetics study of gas-phase reactions of erythro/threo-CF3CHFCHFC2F5 with OH radicals at 253-328 K [J]. Chemical Physics Letters, 2010, 488(1/2/3): 22-26.
|
[17] |
TOKUHASHI K, TAKIZAWA K, KONDO S. Rate constants for the reactions of OH radicals with fluorinated ethenes: Kinetic measurements and correlation between structure and reactivity [J]. The Journal of Physical Chemistry. A, 2018, 122(19): 4593-4600. doi: 10.1021/acs.jpca.7b11653
|
[18] |
ANDERSEN M P S, NIELSEN O J, TOFT A, et al. Atmospheric chemistry of CxF2x + 1CHCH2 (x = 1, 2, 4, 6, and 8): Kinetics of gas-phase reactions with Cl atoms, OH radicals, and O3 [J]. Journal of Photochemistry and Photobiology A:Chemistry, 2005, 176(1/2/3): 124-128.
|
[19] |
SUTCLIFFE B T, WOOLLEY R G. On the quantum theory of molecules [J]. The Journal of Chemical Physics, 2012, 137(22): 22A-544A.
|
[20] |
KÜHNE T D, IANNUZZI M, del BEN M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations [J]. The Journal of Chemical Physics, 2020, 152(19): 194103. doi: 10.1063/5.0007045
|
[21] |
ZHAO Y, TRUHLAR D G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals [J]. Theoretical Chemistry Accounts, 2008, 120(1): 215-241.
|
[22] |
DUNNING T H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen [J]. The Journal of Chemical Physics, 1989, 90(2): 1007-1023. doi: 10.1063/1.456153
|
[23] |
FRISCH M, TRUCKS G, SCHLEGEL H, et al. Gaussian 09, rev[CP]. Gaussian Inc, Wallingford, 2009
|
[24] |
LI C, XIE H B, CHEN J W, et al. Predicting gaseous reaction rates of short chain chlorinated paraffins with ·OH: Overcoming the difficulty in experimental determination [J]. Environmental Science & Technology, 2014, 48(23): 13808-13816.
|
[25] |
CHAI J D, HEAD-GORDON M. Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections [J]. Physical Chemistry Chemical Physics, 2008, 10(44): 6615-6620. doi: 10.1039/b810189b
|
[26] |
WEIGEND F. Accurate Coulomb-fitting basis sets for H to Rn [J]. Physical Chemistry Chemical Physics, 2006, 8(9): 1057-1065. doi: 10.1039/b515623h
|
[27] |
FERNANDEZ-RAMOS A, ELLINGSON B A, GARRETT B C, et al. Variational transition state theory with multidimensional tunneling[M]//Reviews in Computational Chemistry. Hoboken, NJ, USA: John Wiley & Sons, Inc. , 2007: 125-232.
|
[28] |
WIGNER E. The transition state method [J]. Transactions of the Faraday Society, 1938, 34: 29-41. doi: 10.1039/tf9383400029
|
[29] |
DOUBLEDAY C, ARMAS R, WALKER D, et al. Heavy-atom tunneling calculations in thirteen organic reactions: Tunneling contributions are substantial, and Bell's formula closely approximates multidimensional tunneling at ≥250 K [J]. Angewandte Chemie (International Ed. in English), 2017, 56(42): 13099-13102. doi: 10.1002/anie.201708489
|
[30] |
SKODJE R T, TRUHLAR D G. Parabolic tunneling calculations [J]. The Journal of Physical Chemistry, 1981, 85(6): 624-628. doi: 10.1021/j150606a003
|