메뉴 건너뛰기




Volumn 49, Issue 22, 2015, Pages 13322-13330

Kinetics and Mechanism of the Oxidation of Cyclic Methylsiloxanes by Hydroxyl Radical in the Gas Phase: An Experimental and Theoretical Study

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; CHEMICAL REACTIONS; GASES; KINETICS; PHASE INTERFACES; RATE CONSTANTS; SILICON COMPOUNDS; TEMPERATURE; TEMPERATURE DISTRIBUTION;

EID: 84947277106     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/acs.est.5b03744     Document Type: Article
Times cited : (85)

References (51)
  • 2
    • 84876452030 scopus 로고    scopus 로고
    • Evaluating the fate and behaviour of cyclic volatile methyl siloxanes in two contrasting North American lakes using a multi-media model
    • Whelan, M. J. Evaluating the fate and behaviour of cyclic volatile methyl siloxanes in two contrasting North American lakes using a multi-media model Chemosphere 2013, 91 (11) 1566-1576 10.1016/j.chemosphere.2012.12.048
    • (2013) Chemosphere , vol.91 , Issue.11 , pp. 1566-1576
    • Whelan, M.J.1
  • 3
    • 7044247484 scopus 로고    scopus 로고
    • A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products
    • Whelan, M. J.; Estrada, E.; van Egmond, R. A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products Chemosphere 2004, 57 (10) 1427-1437 10.1016/j.chemosphere.2004.08.100
    • (2004) Chemosphere , vol.57 , Issue.10 , pp. 1427-1437
    • Whelan, M.J.1    Estrada, E.2    Van Egmond, R.3
  • 4
    • 84884414462 scopus 로고    scopus 로고
    • Chemical fate, latitudinal distribution and long-range transport of cyclic volatile methylsiloxanes in the global environment: A modeling assessment
    • Xu, S. H.; Wania, F. Chemical fate, latitudinal distribution and long-range transport of cyclic volatile methylsiloxanes in the global environment: A modeling assessment Chemosphere 2013, 93 (5) 835-843 10.1016/j.chemosphere.2012.10.056
    • (2013) Chemosphere , vol.93 , Issue.5 , pp. 835-843
    • Xu, S.H.1    Wania, F.2
  • 5
    • 0001797419 scopus 로고    scopus 로고
    • Industrial organosilicon materials, their environmental entry and predicted fate
    • Handbook of Environmental Chemistry, Springer-Verlag: Berlin
    • Alleni, R. B.; Kochs, P.; Chandra, G. Industrial organosilicon materials, their environmental entry and predicted fate. In Organosilicon Materials; Handbook of Environmental Chemistry, Volume 3-H; Springer-Verlag: Berlin, 1997; DOI: 10.1007/978-3-540-68331-5-1.
    • (1997) Organosilicon Materials , vol.3H
    • Alleni, R.B.1    Kochs, P.2    Chandra, G.3
  • 6
    • 0025877667 scopus 로고
    • 3 at 297 ± 2 K
    • 3 at 297 ± 2 K Environ. Sci. Technol. 1991, 25 (5) 863-866 10.1021/es00017a005
    • (1991) Environ. Sci. Technol. , vol.25 , Issue.5 , pp. 863-866
    • Atkinson, R.1
  • 7
    • 84874068521 scopus 로고    scopus 로고
    • Review of recent advances in research on the toxicity, detection, occurrence and fate of cyclic volatile methyl siloxanes in the environment
    • Wang, D. G.; Norwood, W.; Alaee, M.; Byer, J. D.; Brimble, S. Review of recent advances in research on the toxicity, detection, occurrence and fate of cyclic volatile methyl siloxanes in the environment Chemosphere 2013, 93 (5) 711-725 10.1016/j.chemosphere.2012.10.041
    • (2013) Chemosphere , vol.93 , Issue.5 , pp. 711-725
    • Wang, D.G.1    Norwood, W.2    Alaee, M.3    Byer, J.D.4    Brimble, S.5
  • 8
    • 84922240276 scopus 로고    scopus 로고
    • Environmental chemistry of organosiloxanes
    • Rucker, C.; Kummerer, K. Environmental chemistry of organosiloxanes Chem. Rev. 2015, 115 (1) 466-524 10.1021/cr500319v
    • (2015) Chem. Rev. , vol.115 , Issue.1 , pp. 466-524
    • Rucker, C.1    Kummerer, K.2
  • 9
    • 84880084529 scopus 로고    scopus 로고
    • Concentrations in ambient air and emissions of cyclic volatile methylsiloxanes in Zurich, Switzerland
    • Buser, A. M.; Kierkegaard, A.; Bogdal, C.; MacLeod, M.; Scheringer, M.; Hungerbuhler, K. Concentrations in ambient air and emissions of cyclic volatile methylsiloxanes in Zurich, Switzerland Environ. Sci. Technol. 2013, 47 (13) 7045-7051 10.1021/es3046586
    • (2013) Environ. Sci. Technol. , vol.47 , Issue.13 , pp. 7045-7051
    • Buser, A.M.1    Kierkegaard, A.2    Bogdal, C.3    MacLeod, M.4    Scheringer, M.5    Hungerbuhler, K.6
  • 11
    • 84884417168 scopus 로고    scopus 로고
    • Junge relationships in measurement data for cyclic siloxanes in air
    • MacLeod, M.; Kierkegaard, A.; Genualdi, S.; Harner, T.; Scheringer, M. Junge relationships in measurement data for cyclic siloxanes in air Chemosphere 2013, 93 (5) 830-834 10.1016/j.chemosphere.2012.10.055
    • (2013) Chemosphere , vol.93 , Issue.5 , pp. 830-834
    • MacLeod, M.1    Kierkegaard, A.2    Genualdi, S.3    Harner, T.4    Scheringer, M.5
  • 14
    • 0027375374 scopus 로고
    • Product analysis and kinetics of the gas-phase reactions of selected organosilicon compounds with OH radicals using a smog chamber-mass spectrometer system
    • Sommerlade, R.; Parlar, H.; Wrobel, D.; Kochs, P. Product analysis and kinetics of the gas-phase reactions of selected organosilicon compounds with OH radicals using a smog chamber-mass spectrometer system Environ. Sci. Technol. 1993, 27 (12) 2435-2440 10.1021/es00048a019
    • (1993) Environ. Sci. Technol. , vol.27 , Issue.12 , pp. 2435-2440
    • Sommerlade, R.1    Parlar, H.2    Wrobel, D.3    Kochs, P.4
  • 15
    • 85027955784 scopus 로고    scopus 로고
    • Rate constants and activation energies for gas-phase reactions of three cyclic volatile methyl siloxanes with the hydroxyl radical
    • Safron, A.; Strandell, M.; Kierkegaard, A.; MacLeod, M. Rate constants and activation energies for gas-phase reactions of three cyclic volatile methyl siloxanes with the hydroxyl radical Int. J. Chem. Kinet. 2015, 47 (7) 420-428 10.1002/kin.20919
    • (2015) Int. J. Chem. Kinet. , vol.47 , Issue.7 , pp. 420-428
    • Safron, A.1    Strandell, M.2    Kierkegaard, A.3    MacLeod, M.4
  • 16
    • 84891797008 scopus 로고    scopus 로고
    • Kinetics and mechanism of •oH mediated degradation of dimethyl phthalate in aqueous solution: Experimental and theoretical studies
    • An, T. C.; Gao, Y. P.; Li, G. Y.; Kamat, P. V.; Peller, J.; Joyce, M. V. Kinetics and mechanism of •OH mediated degradation of dimethyl phthalate in aqueous solution: Experimental and theoretical studies Environ. Sci. Technol. 2014, 48 (1) 641-648 10.1021/es404453v
    • (2014) Environ. Sci. Technol. , vol.48 , Issue.1 , pp. 641-648
    • An, T.C.1    Gao, Y.P.2    Li, G.Y.3    Kamat, P.V.4    Peller, J.5    Joyce, M.V.6
  • 17
    • 84888174171 scopus 로고    scopus 로고
    • A theoretical model on the formation mechanism and kinetics of highly toxic air pollutants from halogenated formaldehydes reacted with halogen atoms
    • Ji, Y. M.; Wang, H. H.; Gao, Y. P.; Li, G. Y.; An, T. C. A theoretical model on the formation mechanism and kinetics of highly toxic air pollutants from halogenated formaldehydes reacted with halogen atoms Atmos. Chem. Phys. 2013, 13 (22) 11277-11286 10.5194/acp-13-11277-2013
    • (2013) Atmos. Chem. Phys. , vol.13 , Issue.22 , pp. 11277-11286
    • Ji, Y.M.1    Wang, H.H.2    Gao, Y.P.3    Li, G.Y.4    An, T.C.5
  • 18
    • 84961976151 scopus 로고    scopus 로고
    • On the electrophilicity of hydroxyl radical: A laser flash photolysis and computational study
    • DeMatteo, M. P.; Poole, J. S.; Shi, X. F.; Sachdeva, R.; Hatcher, P. G.; Hadad, C. M.; Platz, M. S. On the electrophilicity of hydroxyl radical: A laser flash photolysis and computational study J. Am. Chem. Soc. 2005, 127 (19) 7094-7109 10.1021/ja043692q
    • (2005) J. Am. Chem. Soc. , vol.127 , Issue.19 , pp. 7094-7109
    • DeMatteo, M.P.1    Poole, J.S.2    Shi, X.F.3    Sachdeva, R.4    Hatcher, P.G.5    Hadad, C.M.6    Platz, M.S.7
  • 19
    • 84906226259 scopus 로고    scopus 로고
    • Kinetics and mechanism of sonochemical degradation of pharmaceuticals in municipal wastewater
    • Xiao, R. Y.; Wei, Z. S.; Chen, D.; Weavers, L. K. Kinetics and mechanism of sonochemical degradation of pharmaceuticals in municipal wastewater Environ. Sci. Technol. 2014, 48 (16) 9675-9683 10.1021/es5016197
    • (2014) Environ. Sci. Technol. , vol.48 , Issue.16 , pp. 9675-9683
    • Xiao, R.Y.1    Wei, Z.S.2    Chen, D.3    Weavers, L.K.4
  • 20
    • 0001061464 scopus 로고    scopus 로고
    • Merck molecular force field 0.4. Conformational energies and geometries for MMFF94
    • Halgren, T. A.; Nachbar, R. B. Merck molecular force field 0.4. Conformational energies and geometries for MMFF94 J. Comput. Chem. 1996, 17 (5-6) 587-615 10.1002/(SICI)1096-987X(199604)17:5/6<587::AID-JCC4>3.0.CO;2-Q
    • (1996) J. Comput. Chem. , vol.17 , Issue.56 , pp. 587-615
    • Halgren, T.A.1    Nachbar, R.B.2
  • 22
    • 43049141516 scopus 로고    scopus 로고
    • 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
    • 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 Theor. Chem. Acc. 2008, 120 (1-3) 215-241 10.1007/s00214-007-0310-x
    • (2008) Theor. Chem. Acc. , vol.120 , Issue.13 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 24
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. the Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98 (7) 5648-5652 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 25
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem. 1994, 98 (45) 11623-11627 10.1021/j100096a001
    • (1994) J. Phys. Chem. , vol.98 , Issue.45 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 27
    • 79957851357 scopus 로고    scopus 로고
    • Quantum chemical investigation on the mechanism and kinetics of PBDE photooxidation by center •oH: A case study for BDE-15
    • Zhou, J.; Chen, J. W.; Liang, C. H.; Xie, Q.; Wang, Y. N.; Zhang, S. Y.; Qiao, X. L.; Li, X. H. Quantum chemical investigation on the mechanism and kinetics of PBDE photooxidation by center •OH: A case study for BDE-15 Environ. Sci. Technol. 2011, 45 (11) 4839-4845 10.1021/es200087w
    • (2011) Environ. Sci. Technol. , vol.45 , Issue.11 , pp. 4839-4845
    • Zhou, J.1    Chen, J.W.2    Liang, C.H.3    Xie, Q.4    Wang, Y.N.5    Zhang, S.Y.6    Qiao, X.L.7    Li, X.H.8
  • 28
    • 84888433971 scopus 로고    scopus 로고
    • Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach
    • Xiao, R. Y.; Noerpel, M.; Luk, H. L.; Wei, Z. S.; Spinney, R. Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach Int. J. Quantum Chem. 2014, 114 (1) 74-83 10.1002/qua.24518
    • (2014) Int. J. Quantum Chem. , vol.114 , Issue.1 , pp. 74-83
    • Xiao, R.Y.1    Noerpel, M.2    Luk, H.L.3    Wei, Z.S.4    Spinney, R.5
  • 29
    • 84947281786 scopus 로고    scopus 로고
    • Challenges in the computation of rate constants for lignin model compounds
    • DaCosta, H. Fan, M. Wiley: Hoboken, NJ, Chapt. 7
    • Beste, A.; Buchanan, A. C., III. Challenges in the computation of rate constants for lignin model compounds. In Rate Constant Calculation for Thermal Reactions: Methods and Applications; DaCosta, H.; Fan, M., Eds.; Wiley: Hoboken, NJ, 2012; Chapt. 7.
    • (2012) Rate Constant Calculation for Thermal Reactions: Methods and Applications
    • Beste, A.1    Buchanan, A.C.2
  • 30
    • 84904574436 scopus 로고    scopus 로고
    • Experimental and computational investigation on the gas phase reaction of ethyl formate with Cl atoms
    • Balaganesh, M.; Dash, M. R.; Rajakumar, B. Experimental and computational investigation on the gas phase reaction of ethyl formate with Cl atoms J. Phys. Chem. A 2014, 118 (28) 5272-5278 10.1021/jp502963w
    • (2014) J. Phys. Chem. A , vol.118 , Issue.28 , pp. 5272-5278
    • Balaganesh, M.1    Dash, M.R.2    Rajakumar, B.3
  • 31
    • 0004280030 scopus 로고    scopus 로고
    • Gaussian, Inc. Wallingford, CT
    • Ochterski, J. W. Thermochemistry in Gaussian; Gaussian, Inc., Wallingford, CT, 2000; http://www.gaussian.com/g-whitepap/thermo.htm.
    • (2000) Thermochemistry in Gaussian
    • Ochterski, J.W.1
  • 32
    • 33751044609 scopus 로고
    • The path of chemical reactions - The IRC approach
    • Fukui, K. The path of chemical reactions-the IRC approach Acc. Chem. Res. 1981, 14 (12) 363-368 10.1021/ar00072a001
    • (1981) Acc. Chem. Res. , vol.14 , Issue.12 , pp. 363-368
    • Fukui, K.1
  • 34
  • 36
    • 0000651090 scopus 로고
    • Variational transition state theory
    • Truhlar, D. G.; Garrett, B. C. Variational transition state theory Annu. Rev. Phys. Chem. 1984, 35, 159-189 10.1146/annurev.pc.35.100184.001111
    • (1984) Annu. Rev. Phys. Chem. , vol.35 , pp. 159-189
    • Truhlar, D.G.1    Garrett, B.C.2
  • 38
    • 0042471616 scopus 로고    scopus 로고
    • Gas-phase tropospheric chemistry of biogenic volatile organic compounds: A review
    • Atkinson, R.; Arey, J. Gas-phase tropospheric chemistry of biogenic volatile organic compounds: A review Atmos. Environ. 2003, 37, S197-S219 10.1016/S1352-2310(03)00391-1
    • (2003) Atmos. Environ. , vol.37 , pp. S197-S219
    • Atkinson, R.1    Arey, J.2
  • 39
    • 11644290419 scopus 로고
    • Atmospheric trends in methylchloroform and the global average for the hydroxyl radical
    • Prinn, R.; Cunnold, D.; Rasmussen, R.; Simmonds, P.; Alyea, F.; Crawford, A.; Fraser, P.; Rosen, R. Atmospheric trends in methylchloroform and the global average for the hydroxyl radical Science 1987, 238 (4829) 945-950 10.1126/science.238.4829.945
    • (1987) Science , vol.238 , Issue.4829 , pp. 945-950
    • Prinn, R.1    Cunnold, D.2    Rasmussen, R.3    Simmonds, P.4    Alyea, F.5    Crawford, A.6    Fraser, P.7    Rosen, R.8
  • 40
    • 0031167076 scopus 로고    scopus 로고
    • The hydroxyl radical reaction rate constants and atmospheric reaction products of three siloxanes
    • Markgraf, S. J.; Wells, J. R. The hydroxyl radical reaction rate constants and atmospheric reaction products of three siloxanes Int. J. Chem. Kinet. 1997, 29 (6) 445-451 10.1002/(SICI)1097-4601(1997)29:6<445::AID-KIN6>3.0.CO;2-U
    • (1997) Int. J. Chem. Kinet. , vol.29 , Issue.6 , pp. 445-451
    • Markgraf, S.J.1    Wells, J.R.2
  • 42
    • 0000705522 scopus 로고
    • Rate and mechanism of the reaction of hydroxyl radicals with formic and deuteriated formic acids
    • Singleton, D. L.; Paraskevopoulos, G.; Irwin, R. S.; Jolly, G. S.; Mckenney, D. J. Rate and mechanism of the reaction of hydroxyl radicals with formic and deuteriated formic acids J. Am. Chem. Soc. 1988, 110 (23) 7786-7790 10.1021/ja00231a032
    • (1988) J. Am. Chem. Soc. , vol.110 , Issue.23 , pp. 7786-7790
    • Singleton, D.L.1    Paraskevopoulos, G.2    Irwin, R.S.3    Jolly, G.S.4    McKenney, D.J.5
  • 43
    • 0037126402 scopus 로고    scopus 로고
    • Rate coefficient and mechanism of the gas phase OH hydrogen abstraction reaction from formic acid: A quantum mechanical approach
    • Galano, A.; Alvarez-Idaboy, J. R.; Ruiz-Santoyo, M. E.; Vivier-Bunge, A. Rate coefficient and mechanism of the gas phase OH hydrogen abstraction reaction from formic acid: A quantum mechanical approach J. Phys. Chem. A 2002, 106 (41) 9520-9528 10.1021/jp020297i
    • (2002) J. Phys. Chem. A , vol.106 , Issue.41 , pp. 9520-9528
    • Galano, A.1    Alvarez-Idaboy, J.R.2    Ruiz-Santoyo, M.E.3    Vivier-Bunge, A.4
  • 46
    • 79954501691 scopus 로고    scopus 로고
    • RSC Green Chemistry, RSC Publishing: Cambridge, U.K.
    • Perchyonok, V. T. Radical Reactions in Aqueous Media; RSC Green Chemistry, Vol. 6; RSC Publishing: Cambridge, U.K., 2009; DOI: 10.1039/9781849730761.
    • (2009) Radical Reactions in Aqueous Media , vol.6
    • Perchyonok, V.T.1
  • 47
    • 0000710824 scopus 로고
    • Temperature dependence of the reaction of oxygen atoms with olefins
    • Singleton, D. L.; Cvetanovic, R. J. Temperature dependence of the reaction of oxygen atoms with olefins J. Am. Chem. Soc. 1976, 98 (22) 6812-6819 10.1021/ja00438a006
    • (1976) J. Am. Chem. Soc. , vol.98 , Issue.22 , pp. 6812-6819
    • Singleton, D.L.1    Cvetanovic, R.J.2
  • 48
    • 77956035338 scopus 로고    scopus 로고
    • Heterogeneous oxidation of atmospheric aerosol particles by gas-phase radicals
    • George, I. J.; Abbatt, J. P. D. Heterogeneous oxidation of atmospheric aerosol particles by gas-phase radicals Nat. Chem. 2010, 2 (9) 713-722 10.1038/nchem.806
    • (2010) Nat. Chem. , vol.2 , Issue.9 , pp. 713-722
    • George, I.J.1    Abbatt, J.P.D.2
  • 49
    • 0035932687 scopus 로고    scopus 로고
    • Theoretical modeling of the hydrogen abstraction reaction of fluoromethane by the hydroxyl radical
    • Lien, P. Y.; You, R. M.; Hu, W. P. Theoretical modeling of the hydrogen abstraction reaction of fluoromethane by the hydroxyl radical J. Phys. Chem. A 2001, 105 (11) 2391-2400 10.1021/jp003260b
    • (2001) J. Phys. Chem. A , vol.105 , Issue.11 , pp. 2391-2400
    • Lien, P.Y.1    You, R.M.2    Hu, W.P.3
  • 50
    • 34249779575 scopus 로고    scopus 로고
    • Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition
    • Jasper, A. W.; Klippenstein, S. J.; Harding, L. B.; Ruscic, B. Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition J. Phys. Chem. A 2007, 111 (19) 3932-3950 10.1021/jp067585p
    • (2007) J. Phys. Chem. A , vol.111 , Issue.19 , pp. 3932-3950
    • Jasper, A.W.1    Klippenstein, S.J.2    Harding, L.B.3    Ruscic, B.4
  • 51
    • 0035891936 scopus 로고    scopus 로고
    • Examination of barriered and barrierless hydrogen atom abstraction reactions by organic radical cations: The cytosine radical cation
    • Price, J. M.; Petzold, C. J.; Byrd, H. C. M.; Kenttamaa, H. I. Examination of barriered and barrierless hydrogen atom abstraction reactions by organic radical cations: the cytosine radical cation Int. J. Mass Spectrom. 2001, 212 (1-3) 455-466 10.1016/S1387-3806(01)00514-0
    • (2001) Int. J. Mass Spectrom. , vol.212 , Issue.13 , pp. 455-466
    • Price, J.M.1    Petzold, C.J.2    Byrd, H.C.M.3    Kenttamaa, H.I.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.