A theoretical model on the formation mechanism and kinetics of highly toxic air pollutants from halogenated formaldehydes reacted with halogen atoms

Atmospheric Chemistry and Physics

Volumn 13, Issue 22, 2013, Pages 11277-11286

  Ji, Y M ^a   Wang, H H ^a,b   Gao, Y P ^a,b   Li, G Y ^a   An, T C ^a  

^a GUANGZHOU INSTITUTE OF GEOCHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AIR TEMPERATURE; ATMOSPHERIC CHEMISTRY; ATMOSPHERIC POLLUTION; BOUNDARY LAYER; CARBON DIOXIDE; DEGRADATION; HALOGEN; MARINE ATMOSPHERE; NUMERICAL MODEL; RADICAL; THEORETICAL STUDY; TOXICITY;

EID: 84888174171     PISSN: 16807316     EISSN: 16807324     Source Type: Journal    
DOI: 10.5194/acp-13-11277-2013     Document Type: Article

References (50)

1. Bednarek, G., Breil, M., Hoffmann, A., Kohlmann, J. P., Mors, V., and Zellner, R.: Rate and mechanism of the atmospheric degradation of 1,1,1,2-tetrafluoroethane (HFC-134a), Ber. Bunsen. Phys. Chem., 100, 528-539, 1996. (Pubitemid 126752675)
2. Behr, P., Goldbach, K., and Heydtmann, H.: The reaction of fuorine atoms with formyl fluoride and the CFO self-reaction at 293 K, Int. J. Chem. Kinet., 25, 957-967, 1993.
3. Behr, P., Kaupert, C., Shafranovski, E., and Heydtmann, H.: Temperature dependence of the gas-phase reactions F + CHFO, CFO + F, and CFO + CFO, Int. J. Chem. Kinet., 30, 329-333, 1998 (Pubitemid 128554472)
4. Beukes, J. A., D'Anna, B., Bakken, V., and Nielsen, C. J.: Experimental and theoretical study of the F, Cl and Br reactions with formaldehyde and acetaldehyde, Phys. Chem. Chem. Phys., 2, 4049-4060
5. Blotevogel, J., Borch, T., Desyaterik, Y., Mayeno, A. N., and Sale, T. C.: Quantum Chemical Prediction of Redox Reactivity and Degradation Pathways for Aqueous Phase Contaminants: An Example with HMPA, Environ. Sci. Technol., 44, 5868-5874, 2010.
6. Catoire, V., Lesclaux, R., Schneider, W. F., and Wallington, T. J.: Kinetics and mechanisms of the self-reactions of CCl3O2 and CHCl2O2 radicals and their reactions with HO2, J. Phys. Chem., 100, 14356-14371, 1996.
7. Chuang, Y. Y., Corchado, J. C., and Truhlar, D. G.: Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods, J. Phys. Chem. A 103, 1140-1149, 1999. (Pubitemid 129590624)
8. Corchado, J. C., Chang, Y.-Y., Fast, P. L., Villa, J., Hu, W.-P., Liu, Y.-P., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Melissas, V. S., Lynch, B. J., Rossi, I., Coitino, E. L., Fernandez-Ramos, A., Pu, J.-Z., Albu, T. V., Steckler, R., Garrett, B. C., Isaacson, A. D., and Truhlar, D. G.: POLYRATE version 9.4.1, University of Minnesota, Minneapolis, 2002.
9. Edney, E. O. and Driscoll, D. J.: Chlorine initiated photooxidation studies of hydrochlorofluorocarbons (HCFCs) and hydrofluorocarbons (HFCs): Results for HCFC-22 (CHClF2); HFC-41 (CH3F); HCFC-124 (CClFHCF3); HFC-125 (CF3CHF2); HFC-134a (CF3CH2F); HCFC-142b (CClF2CH3); and HFC-152a (CHF2CH3), Int. J. Chem. Kinet., 24, 1067-1081, 1992. (Pubitemid 23620586)
10. Fantechi, G., Jensen, N. R., Saastad, O., Hjorth, J., and Peeters, J.: Reactions of Cl atoms with selected VOCs: Kinetics, products and mechanisms, J. Atmos. Chem., 31, 247-267, 1998. (Pubitemid 29017209)
11. Finlayson-Pitts, B. J.: The tropospheric chemistry of sea salt: A molecular-level view of the chemistry of NaCl and NaBr, Chem. Rev., 103, 4801-4822, 2003.
12. Foster, K. L., Plastridge, R. A., Bottenheim, J. W., Shepson, P. B., Finlayson-Pitts, B. J., and Spicer, C. W.: The role of Br2 and BrCl in surface ozone destruction at polar sunrise, Science, 291, 471-474, 2001. (Pubitemid 32097068)
13. Francisco, J. S., and Zhao, Y.: The reaction of atomic fluorine with formyl fluoride: An experimental and theoretical study, J. Chem. Phys., 93, 276-286, 1990.
14. Frisch, M. J., Truck, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Montgomery, J. A., Stratmann, J. R. E., Burant, J. C., Dapprich, S., Millam, J. M., Daniels, A. D., Kudin, K. N., Strain, M. C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G. A., Ayala, P. Y., Cui, Q., Morokuma, K., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Cioslowski, J., Ortiz, J. V., Boboul, A. G., Stefnov, B. B., Liu, G., Liaschenko, A., Piskorz, P., Komaromi, L., Gomperts, R., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Andres, J. L., Gonzalez, C., Head-Gordon, M., Replogle, E. S., and Pople, J. A.: Revision A.1, Guassian, Inc., Pittsburgh, PA, GAUSSIAN 03, 2003.
15. Fu, D. J., Boone, C. D., Bernath, P. F., Walker, K. A., Nassar, R., Manney, G. L., and McLeod, S. D.: Global phosgene observations from the atmospheric chemistry experiment (ACE) mission, Geophys. Res. Lett., 34, L17815, doi:10.1029/2007GL029942, 2007. (Pubitemid 350065296)
16. Gonzalez, J., Anglada, J. M., Buszek, R. J., and Francisco, J. S.: Impact of Water on the OH plus HOCl Reaction, J. Am. Chem. Soc., 133, 3345-3353, 2011.
17. Groner, P. and Warren, R. D.: Approximate r(e) structures from experimental rotational constants and ab initio force fields, J. Mol. Struct., 599, 323-335, 2001. (Pubitemid 34044710)
18. Hammond, G. S.: A correlation of reaction rates, J. Am. Chem. Soc., 77, 334-338, 1955.
19. Hasson, A. S., Moore, C. M., and Smith, I.W. M.: The fluorine atom initiated oxidation of CF3CFH2 (HFC-134a) studied by FTIR spectroscopy, Int. J. Chem. Kinet., 30, 541-554, 1998. (Pubitemid 128607842)
20. Hatakeyama, S. and Leu, M. T.: Rate Constants for Reactions between Atmospheric Reservoir Species .2. H2O, J. Phys. Chem., 93, 5784-5789, 1989.
21. Hu, W. P. and Truhlar, D. G.: Factors affecting competitive ionmolecule reactions: ClO?+C2H5Cl and C2D5Cl via E2 and SN2 channels, J. Am. Chem. Soc., 118, 860-869, 1996.
22. Huisman, P. A. G., Klebe, K. J., Mijlhoff, F. C., and Renes, G. H.: Molecular-structure of formyl fluoride in the gas-phase as determined from electron-diffraction and microwave data, J. Mol. Struct., 57, 71-82, 1979.
23. Iuga, C., Galano, A., and Vivier-Bunge, A.: Theoretical investigation of the OH-initiated oxidation of benzaldehyde in the troposphere, Chem. Phys. Chem., 9, 1453-1459, 2008. IUPAC: http://goldbook.iupac.org/I03272.html, last access: March 2013.
24. Ji, Y. M., Zhao, X. L., Li, Z. S., and Liu, J. Y.: Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study, J. Comput. Chem., 28, 975-983, 2007.
25. Jobson, B. T., Niki, H., Yokouchi, Y., Bottenheim, J., Hopper, F., and Leaitch, R.: Measurements of C2-C6 Hydrocarbons during the Polar Sunrise 1992 Experiment-Evidence for Cl Atom and Br Atom Chemistry, J. Geophys. Res.-Atmos., 99, 25355-25368, 1994.
26. Libuda, H. G., Zabel, F., Fink, E. H., and Becker, K. H.: Formyl chloride: UV absorption cross sections and rate constants for the reactions with Cl and OH, J. Phys. Chem., 94, 5860-5865, 1990.
27. Liu, Y. P., Lu, D. H., Gonzalezlafont, A., Truhlar, D. G., and Garrett, B. C.: Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including cornercutting tunneling in 21 Dimensions, J. Am. Chem. Soc., 115, 7806-7817, 1993.
28. Manney, G. L., Froidevaux, L., Waters, J. W., Zurek, R. W., Read, W. G., Elson, L. S., Kumer, J. B., Mergenthaler, J. L., Roche, A. E., Oneill, A., Harwood, R. S., Mackenzie, I., and Swinbank, R.: Chemical Depletion of Ozone in the Arctic-Lower Stratosphere during Winter 1992-93, Nature, 370, 429-434, 1994. (Pubitemid 24263541)
29. Manney, G. L., Santee, M. L., Rex, M., Livesey, N. J., Pitts, M. C., Veefkind, P., Nash, E. R., Wohltmann, I., Lehmann, R., Froidevaux, L., Poole, L. R., Schoeberl, M. R., Haffner, D. P., Davies, J., Dorokhov, V., Gernandt, H., Johnson, B., Kivi, R., Kyro, E., Larsen, N., Levelt, P. F., Makshtas, A., McElroy, C. T., Nakajima, H., Parrondo, M. C., Tarasick, D.W., von der Gathen, P.,Walker, K. A., and Zinoviev, N. S.: Unprecedented Arctic ozone loss in 2011, Nature, 478, 469-465, 2011.
30. Meagher, R. J., McIntosh, M. E., Hurley, M. D., and Wallington, T. J.: A kinetic study of the reaction of chlorine and fluorine atoms with HC(O)F at 295 +/?2 K, Int. J. Chem. Kinet., 29 (Pubitemid 127559934)
31. Nagai, K., Yamada, C., Endo, Y., and Hirota, E.: Infrared diodelaser spectroscopy of FCO-the NU-1 and NU-2 bands, J. Mol. Spectrosc., 90, 249-272, 1981.
32. Newman, P. A., Oman, L. D., Douglass, A. R., Fleming, E. L., Frith, S. M., Hurwitz, M. M., Kawa, S. R., Jackman, C. H., Krotkov, N. A., Nash, E. R., Nielsen, J. E., Pawson, S., Stolarski, R. S., and Velders, G. J. M.: What would have happened to the ozone layer if chlorofluorocarbons (CFCs) had not been regulated?, Atmos. Chem. Phys., 9, 2113-2128, doi:10.5194/acp-9-2113-2009, 2009. NIST: http://webbook.nist.gov/chemistry/, last access: March 2013.
33. Orlando, J. J.: Temperature dependence of the rate coefficients for the reaction of chlorine atoms with chloromethanes, Int. J. Chem. Kinet., 31, 515-524, 1999.
34. Rayez, M. T., Rayez, J. C., and Sawerysyn, J. P.: Ab-Initio Studies of the Reactions of Chlorine Atoms with Fluorosubstituted and Chlorosubstituted Methanes, J. Phys. Chem., 98, 11342-11352, 1994.
35. Read, K. A., Mahajan, A. S., Carpenter, L. J., Evans, M. J., Faria, B. V. E., Heard, D. E., Hopkins, J. R., Lee, J. D., Moller, S. J., Lewis, A. C., Mendes, L., McQuaid, J. B., Oetjen, H., Saiz-Lopez, A., Pilling, M. J., and Plane, J. M. C.: Extensive halogen-mediated ozone destruction over the tropical Atlantic Ocean, Nature, 453, 1232-1235, 2008. (Pubitemid 351913601)
36. Riedel, T. P., Bertram, T. H., Crisp, T. A.,Williams, E. J., Lerner, B. M., Vlasenko, A., Li, S. M., Gilman, J., de Gouw, J., Bon, D. M., Wagner, N. L., Brown, S. S., and Thornton, J. A.: Nitryl Chloride and Molecular Chlorine in the Coastal Marine Boundary Layer, Environ. Sci. Technol., 46, 10463-10470, 2012.
37. Rossi, M. J.: Heterogeneous reactions on salts, Chem. Rev., 103, 4823-4882, 2003.
38. Sanhueza, E. and Heicklen, J.: Chlorine-atom sensitized oxidation of dichloromethane and chloromethane, J. Phys. Chem., 79, 7-11, 1975.
39. Solberg, S., Schmidbauer, N., Semb, A., Stordal, F., and Hov, O.: Boundary-layer ozone depletion as seen in the Norwegian Arctic in Spring, J. Atmos. Chem., 23, 301-332, 1996.
40. Solomon, S.: Stratospheric ozone depletion: A review of concepts and history, Rev. Geophys., 37, 275-316, 1999. (Pubitemid 30008330)
41. Sommariva, R., and von Glasow, R.: Multiphase Halogen Chemistry in the Tropical Atlantic Ocean, Environ. Sci. Technol., 46, 10429-10437, 2012.
42. Stanek, L.W., Brown, J. S., Stanek, J., Gift, J., and Costa, D. L.: Air Pollution Toxicology-A Brief Review of the Role of the Science in Shaping the Current Understanding of Air Pollution Health Risks, Toxicol. Sci., 120, S8-S27, 2011.
43. Truhlar, D. G. and Garrett, B. C.: Variational Transition-State Theory, Acc. Chem. Res., 13, 440-448, 1980.
44. Truhlar, D. G., Garrett, B. C., and Klippenstein, S. J.: Current status of transition-state theory, J. Phys. Chem., 100, 12771-12800, 1996. (Pubitemid 126821027)
45. Wallington, T. J., Hurley, M. D., Ball, J. C., and Kaiser, E. W.: Atmospheric chemistry of hydrofluorocarbon 134a: Fate of the alkoxy radical CF3CFHO, Environ. Sci. Technol., 26, 1318-1324, 1992.
46. Wallington, T. J., Hurley, M. D., and Schneider, W. F.: Atmospheric chemistry of CH3Cl: Mechanistic study of the reaction of CH2ClO2 radicals with HO2, Chem. Phys. Lett., 251, 164-173, 1996. (Pubitemid 126160826)
47. Wingenter, O. W., Sive, B. C., Blake, N. J., Blake, D. R., and Rowland, F. S.: Atomic chlorine concentrations derived from ethane and hydroxyl measurements over the equatorial Pacific Ocean: Implication for dimethyl sulfide and bromine monoxide, J. Geophys. Res.-Atmos., 110, D20308, doi:10.1029/2005JD005895, 2005. (Pubitemid 41582654)
48. Wu, H. Y., Liu, J. Y., Li, Z. S., Huang, X. R., and Sun, C. C.: Theoretical study and rate constant calculation for the F + CHFO reaction, Chem. Phys. Lett., 369, 504-512, 2003.
49. Wu, J. Y., Liu, J. Y., Li, Z. S., Huang, X. R., and Sun, C. C.: Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F- HCl + CFO, Phys. Chem. Chem. Phys., 4, 2927-2931, 2002.
50. Zheng, J. J. and Truhlar, D. G.: Kinetics of hydrogen-transfer isomerizations of butoxyl radicals, Phys. Chem. Chem. Phys., 12, 7782-7793, 2010.