Theoretical study of the reaction mechanism and kinetics of low-molecular-weight atmospheric aldehydes (C1-C4) with NO2

Atmospheric Environment

Volumn 54, Issue , 2012, Pages 288-295

  Ji, Yuemeng ^a   Gao, Yanpeng ^a,b   Li, Guiying ^a   An, Taicheng ^a  

^a GUANGZHOU INSTITUTE OF GEOCHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Atmospheric chemical reaction; Low molecule weight aldehydes; NO2; Rate constant; Theoretical calculation model

Indexed keywords

ACID DEPOSITION; ACYL RADICALS; ATMOSPHERIC CHEMICAL REACTION; ATMOSPHERIC CONDITIONS; ATMOSPHERIC REACTIONS; BUTANAL; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; DIRECT DYNAMICS; EXPERIMENTAL VALUES; H-ABSTRACTION; LOW MOLECULAR WEIGHT; MODELING RESULTS; NITROUS ACID; PROPANAL; REACTION MECHANISM; SMALL-CURVATURE TUNNELING; THEORETICAL CALCULATION MODEL; THEORETICAL STUDY;

ABSTRACTING; ADDITION REACTIONS; ALDEHYDES; INORGANIC ACIDS; MOLECULES; NITROGEN OXIDES; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; REACTION KINETICS;

RATE CONSTANTS;

ACETALDEHYDE; ALDEHYDE; BUTYRALDEHYDE; FORMALDEHYDE; NITROGEN DIOXIDE; NITROUS ACID; PROPIONALDEHYDE;

ACCURACY ASSESSMENT; ALDEHYDE; ATMOSPHERIC DEPOSITION; ATMOSPHERIC POLLUTION; INORGANIC ACID; NITROGEN OXIDES; POTENTIAL ENERGY; REACTION KINETICS; THEORETICAL STUDY;

ACID DEPOSITION; ARTICLE; KINETICS; PRIORITY JOURNAL; REACTION ANALYSIS; THEORETICAL STUDY;

EID: 84860525813     PISSN: 13522310     EISSN: 18732844     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2012.02.040     Document Type: Article

References (42)

1. Alvarez-Idaboy J.R., Mora-Diez N., Boyd R.J., Vivier-Bunge A. On the importance of prereactive complexes in molecule-radical reactions: hydrogen abstraction from aldehydes by OH. Journal of the American Chemical Society 2001, 123:2018-2024.
2. x. Atmospheric Environment 2000, 34:2063-2101.
3. Berkowitz J., Ellison G.B., Gutman D. Methods to measure RH bond-energies. The Journal of Physical Chemistry 1994, 98:2744-2765.
4. Chase M.W. NIST-JANAF thermochemical tables. Journal of Physical and Chemical Reference Data Monograph No. 9 1998.
5. Christie M.I., Voisey M.A. Reactions of acetyl radicals. 2. Reaction of acetaldehyde with nitrogen dioxide in presence of nitric oxide. Transactions of the Faraday Society 1967, 63:2702-2707.
6. Chuang Y.Y., Corchado J.C., 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. The Journal of Physical Chemistry A 1999, 103:1140-1149.
7. 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., Truhlar D.G. POLYRATE Version 9.1 2002, University of Minnesota, Minneapolis.
8. Davis A.M., Corcoran W.H. Rate and mechanism of partial oxidation of acetaldehyde by parts-per-million concentrations of nitrogen-dioxide. Industrial and Engineering Chemistry Fundamentals 1972, 11:431-439.
9. Frenkel M., Kabo G.L., Marsh K.N., Roganov G.N., Wilhoit R.C. Thermodynamics of Organic Compounds in the Gas State 1994, vol. 1. TRC Press, Texas, p. 240.
10. 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., Pople J.A. GAUSSIAN 03, Revision A.1 2003, Guassian, Inc., Pittsburgh, PA.
11. Garrett B.C., Truhlar D.G. Generalized transition-state theory - classical mechanical theory and applications to collinear reactions of hydrogen molecules. The Journal of Physical Chemistry 1979, 83:1052-1078.
12. Gonzalezlafont A., Truong T.N., Truhlar D.G. Direct dynamics calculations with neglect of diatomic differential-overlap molecular-orbital theory with specific reaction parameters. The Journal of Physical Chemistry 1991, 95:4618-4627.
13. Grosjean D. Formaldehyde and other carbonyls in Los-angeles ambient air. Environmental Science and Technology 1982, 16:254-262.
14. 2 in the temperature-range of 393 K-476 K - ftir product measurement and kinetic modeling. International Journal of Chemical Kinetics 1989, 21:1015-1027.
15. Hoekman S.K. Speciated measurements and calculated reactivities of vehicle exhaust emissions from conventional and reformulated gasolines. Environmental Science and Technology 1992, 26:1206-1216.
16. 5Cl via E2 and S(N)2 channels. Journal of the American Chemical Society 1996, 118:860-869.
17. 2 with butyraldehyde in gas-phase. Environmental Science and Technology 1974, 8:1024-1025.
18. n (n = 0-3) with the chlorine atom. Journal of Computational Chemistry 2008, 29:809-819.
19. Jurkat T., Voigt C., Arnold F., Schlager H., Kleffmann J., Aufmhoff H., Schauble D., Schaefer M., Schumann U. Measurements of HONO, NO, NO(y) and SO(2) in aircraft exhaust plumes at cruise. Geophysical Research Letters 2011, 38:L10807-L10812.
20. Kleffmann J. Daytime sources of nitrous acid (HONO) in the atmospheric boundary layer. ChemPhysChem 2007, 8:1137-1144.
21. Lias S.G., Bartmess J.E., Liebman J.F., Holmes J.L., Levin R.D., Mallard W.G. Journal of Physical and Chemical Reference Data 1998, 17(Suppl. 1):215-229. 11.
22. 2 reaction at high-temperatures. International Journal of Chemical Kinetics 1990, 22:455-482.
23. Liu Y.P., Lu D.H., Gonzalezlafont A., Truhlar D.G., Garrett B.C. Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions. Journal of the American Chemical Society 1993, 115:7806-7817.
24. Liu Z., Wang Y.H., Gu D.S., Zhao C., Huey L.G., Stickel R., Liao J., Shao M., Zhu T., Zeng L.M., Liu S.C., Chang C.C., Amoroso A., Costabile F. Evidence of reactive aromatics as a major source of peroxy acetyl nitrate over China. Environmental Science and Technology 2010, 44:7017-7022.
25. Lu X., Musin R.N., Lin M.C. Gas-phase reactions of HONO with HNO and NH3: an ab initio MO/TST study. The Journal of Physical Chemistry 2000, 104:5141-5148.
26. Lynch B.J., Zhao Y., Truhlar D.G. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods. The Journal of Physical Chemistry 2005, 109:1643-1649.
27. Mcdowell C.A., Thomas J.H. Oxidation of aldehydes in the gaseous phase. 4. The Mechanism of the inhibition of the gaseous phase oxidation of acetaldehyde by nitrogen peroxide. Transactions of the Faraday Society 1950, 46:1030-1039.
28. NIST http://webbook.nist.gov/chemistry/.
29. Nondek L., Rodler D.R., Birks J.W. Measurement of sub-ppbv concentrations of aldehydes in a forest atmosphere using a new hplc technique. Environmental Science and Technology 1992, 26:1174-1178.
30. Pedler A.E., Pollard F.H. The kinetics of the reaction between acetaldehyde and nitrogen dioxide. Transactions of the Faraday Society 1957, 53:44-50.
31. Pollard F.H., Wyatt R.M.H. Reactions between formaldehyde and nitrogen dioxide. 1. The kinetics of the slow reaction. Transactions of the Faraday Society 1949, 45:760-767.
32. Power S.A., Bell J.N.B., Honour S.L. Effects of vehicle exhaust emissions on urban wild plant species. Environmental Pollution 2011, 159:1984-1990.
33. Tanner R.L., Meng Z. Seasonal-variations in ambient atmospheric levels of formaldehyde and acetaldehyde. Environmental Science and Technology 1984, 18:723-726.
34. Truhlar D.G., Garrett B.C. Variational transition-state theory. Accounts of Chemical Research 1980, 13:440-448.
35. Truhlar D.G., Garrett B.C., Klippenstein S.J. Current status of transition-state theory. The Journal of Physical Chemistry 1996, 100:12771-12800.
36. Truhlar D.G., Isaacson A.D., Garrett B.C. Generalized Transition State Theory 1985, CRC Press, Boca Raton, FL, p. 65.
37. 2 reaction: a computational study. International Journal of Chemical Kinetics 2003, 35:184-190.
38. 2 reaction. Journal of Computational Chemistry 2006, 27:894-905.
39. 2 photocatalyst using a fluidized bed reactor. Chemosphere 2006, 64:423-431.
40. Zhao Y., Truhlar D.G. Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions. The Journal of Physical Chemistry 2004, 108:6908-6918.
41. Zheng J.J., Truhlar D.G. Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. Physical Chemistry Chemical Physics 2010, 12:7782-7793.
42. Zhou X.L., Mopper K. Measurement of sub-parts-per-billion levels of carbonyl-compounds in marine air by a simple cartridge trapping procedure followed by liquid-chromatography. Environmental Science and Technology 1990, 24:1482-1485.