The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study

Atmospheric Environment

Volumn 45, Issue 9, 2011, Pages 1725-1731

  Sun, Tingli ^a   Wang, Yudong ^a   Zhang, Chenxi ^a   Sun, Xiaomin ^a,b   Wang, Wenxing ^a  

^a SHANDONG UNIVERSITY   (China)

^b LANZHOU INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Direct dynamic calculation; Formation mechanism; Limonene; Ozone; Quantum chemistry

Indexed keywords

CHEMICAL MECHANISM; D-LIMONENE; DIRECT DYNAMICS; FORMATION MECHANISM; LIMONENE; LOW VAPOR PRESSURE COMPOUNDS; MODEL SIMULATION; MOLECULAR ORBITAL THEORY; OZONOLYSIS; QUANTUM CHEMICAL; REACTION SPECIES; SECONDARY ORGANIC AEROSOLS; SMALL-CURVATURE TUNNELING; TEMPERATURE RANGE; TRANSITION STATE THEORIES;

ATMOSPHERIC CHEMISTRY; COMPUTER SIMULATION; DYNAMICS; MOLECULAR ORBITALS; OZONE; QUANTUM THEORY;

RATE CONSTANTS;

LIMONENE; NITRIC OXIDE; WATER;

AEROSOL FORMATION; AIR TEMPERATURE; ATMOSPHERIC CHEMISTRY; OZONE; QUANTUM MECHANICS; TROPOSPHERE; VAPOR PRESSURE;

ARTICLE; ATMOSPHERE; CALCULATION; CANONICAL VARIATES ANALYSIS; CHEMICAL PARAMETERS; CHEMICAL REACTION; OZONOLYSIS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SECONDARY ORGANIC AEROSOL; TEMPERATURE; TROPOSPHERE; VAPOR PRESSURE;

EID: 79951725186     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2010.12.054     Document Type: Article

References (38)

1. Bernhard C.A., Kirchner S., Knutti R., Lagoudi A. Proceedings of Healthy Buildings; Proceedings of the Fourth International Conference on Healthy Buildings 1995, 1347-1352. Milan, Italy. M. Maroni (Ed.).
2. Bonn B., Schuster G., Moortgat G.K. Influence of water vapor on the process of new particle formation during monoterpene ozonolysis. J. Phys. Chem. A 2002, 106:2869-2881.
3. Brown S.K., Sim M.R., Abramson M.J., Gray C.N. Concentrations of volatile organic compounds in indoor air - a review. Indoor Air 1994, 4:123-134.
4. Calogirou A., Larsen B.R., Kotzias D. Gas-phase terpene oxidation products: a review. Atmos. Environ. 1999, 33:1423-1439.
5. Clausen P.A., Wilkins C.K., Wolkoff P., Nielsen G.D. Chemical and biological evaluation of a reaction mixture of R- (+)-limonene/ozone - formation of strong airway irritants. Environ. Int. 2001, 26:511-522.
6. Corchado J.C., Chuang Y.Y., et al. POLYRATE version 9.7 2007, University of Minnesota, Minneapolis.
7. Frisch M.J., Trucks G.W., et al. GAUSSIAN 03, Pittsburgh, PA 2003.
8. Girman J.R., Hadwen G.E., Burton L.E., Womble S.E., McCarthy J.F. Individual volatile organic compound prevalence and concentrations in 56 buildings of the Building Assessment Survey and Evaluation (BASE) study. Indoor Air 1999, 2:460-465.
9. Glasius M., Duane M., Larsen B.R. Determination of polar terpene oxidation products in aerosols by liquid chromatography-ion trap mass spectrometry. J. Chromatogr. A 1999, 833:121-135.
10. Glasius M., Lahaniati M., Calogirou A., Di Bella D., Jensen N.R., Hjorth J., Kotzias D., Larsen B.R. Carboxylic Acids in secondary aerosols from oxidation of cyclic monoterpenes by ozone. Environ. Sci. Technol. 2000, 34:1001-1010.
11. Griffin R.J., Dabdub D., Cocker D.R., Seinfeld J.H. Estimate of global atmospheric organic aerosol from oxidation of biogenic hydrocarbons. Geophys. Res. Lett. 1999, 26:2721-2724.
12. Grosjean D., Williams E.L.I., Grosjean E., Andino J.M., Seinfeld J.H. Atmospheric oxidation of biogenic hydrocarbons: reaction of ozone with b-pinene, d-limonene and trans-caryophyllene. Environ. Sci. Technol. 1993, 27:2754-2758.
13. Grosjean D., Williams E.L.I., Seinfeld J.H. Atmospheric oxidation of selected terpenes and related carbonyls: gas-phase carbonyl products. Environ. Sci. Technol. 1992, 26:1526-1533.
14. Gu J.D., Jiang H.L., Zhu W.L., Chen J.Z., Chen K.X., Ji R.Y. A DFT study of Artemisinin and 1,2,4-trioxane. J. Mol. Struct. (Theochem.) 1999, 459:103-111.
15. Guenther A., Geron C., Pierce T., Lamb T., Harley P., Fall R. Natural emissions of non-methane volatile organic compounds, carbon monoxide, and oxides of nitrogen from North America. Atmos. Environ. 2000, 34:2205-2230.
16. Guenther A., Hewitt C.N., Erickson D., Fall R., Geron C., Graedel T., Harley P., Klinger L., Lerdau M., McKay W., Peirce T., Scholes B., Steinbrecher R., Tallamraju R., Taylor J., Zimmerman P. A global model of natural volatile organic compound emissions. J. Geophys. Res. 1995, 100:8873-8892.
17. Handy N.S., Hynes J.T., Bogdan L. Quantum Mechanical Simulation Methods for Studying Biological Systems 1995, 1-27. Les Houches Workshop. D.J. Bicout, M.J. Field (Eds.).
18. Jay K., Stieglitz L. Product analysis of the chemical/photochemical conversion of monoterpenes with air pollution and ecosystems. Proceedings of Air Pollution and Ecosystems, Grenoble, France 1997, 542-547.
19. Khamaganov V.G., Hites R.A. Rate constants for the gas-phase reactions of ozone with isoprene, r- and â-Pinene, and limonene as a function of temperature. J. Phys. Chem. A 2001, 105:815-822.
20. Klotz B., Volkamer R., Hurley M.D., Andersen M.P.S., Nielsen O.J., Barnes I., Imamura T., Wirtz K., Becker K.H., Platt U., Wallington T.J., Washida N. OH-initiated oxidation of benzene Part II. Influence of elevated NOx concentrations. Phys. Chem. Chem. Phys. 2002, 4:4399-4411.
21. Leungsakul S., Jaoui M., Kamens R.M. Kinetic mechanism for predicting secondary organic aerosol formation from the reaction of d-Limonene with ozone. Environ. Sci. Technol. 2005, 39:9583-9594.
22. Li T.H., Turpin B.J., Shields H.C., Weschler C.J. Indoor hydrogen peroxide derived from ozone/d-limonene reactions. Environ. Sci. Technol. 2002, 36:3295-3302.
23. Qu X., Zhang Q., Wang W. Mechanism for OH-initiated photooxidation of naphthalene in the presence of O2 and NOx: A DFT study. Chem. Phys. Lett. 2006, 429(1-3):77-85.
24. Rohr A.C., Weschler C.J., Koutrakis P., Spengler J.D. Generation and quantification of ultra fine particles through terpene/ozone reaction in a chamber setting. Aerosol Sci. Technol. 2003, 37:65-78.
25. Sarwar G., Olson D.A., Corsi R.L., Weschler C.J. Indoor fine particles: the role of terpene emissions from consumer products. J. Air Waste Manage. Assoc. 2004, 54:367-377.
26. Singh H.B., Salas L., Viezee W., Ferek R. Measurement of volatile organic chemicals at selected sites in California. Atmos. Environ. 1992, 26A:2929-2946.
27. Sun T.L., Zhang Q.Z., Qu X.H., Wang W.X. Mechanism and direct dynamics studies for the reaction of monoethylsilane EtSiH3 with atomic O (3P). Chem. Phys. Lett. 2005, 407:527-532.
28. Volkamer R., Klotz B., Barnes I., Imamura T., Wirtz K., Washida N., Becker K.H., Platt U. OH-initiated oxidation of benzene Part I. Phenol formation under atmospheric conditions. Phys. Chem. Chem. Phys. 2002, 4:1598-1610.
29. Wolkoff P., Clausen P.A., Wilkins C.K., Nielsen G.D. Strong airway irritants formed in terpene/ozone mixtures. Indoor Air 2000, 10:82-91.
30. Zhang D., Zhang R. Oxidation mechanism of aromatic peroxy and bicyclic radicals from OH-toluene reactions. J. Chem. Phys. 2005, 122:114308.
31. Zhang Q.Z., Zhang R.Q. Ab initio and variational transition state approach to β-C3N4 formation: kinetics for the reaction of CH3NH2 with H. J. Phys. Chem. A 2005, 109:9112-9117.
32. Zhao Y., Zhang R., Wang H., He M., Sun X., Zhang Q., Wang W., Ru M. Mechanism of atmospheric ozonolysis of sabinene: a DFT study. J. Mol. Struct. (Theochem.) 2010, 942:32-37.
33. Zhao Y., Zhang R.X., Sun X.M., He M.Y., Wang H., Zhang Q.Z., Ru M. Theoretical study on mechanism for O3-initiated atmospheric oxidation reaction of b-caryophyllene. J. Mol. Struct. (Theochem.) 2010, 947:68-75.
34. Zhang Q.Z., Zhang R.Q., Gu Y.S. Kinetics and mechanism of O (3P) with CH3CHF2, a theoretical study. J. Phys. Chem. A 2004, 108:1064-1068.
35. Zhang R.Q., Bu Y.X., Li S.T., Huang J.H., Han K.L., He G.Z. An effective scheme for selecting basis sets for ab initio calculations. Sci. Chin. (Ser. B) 2000, 30:419-427.
36. Zhao J., Zhang R., Fortner E.C., North S.W. Quantification of hydroxycarbonyls from OH-isoprene reactions. J. Am. Chem. Soc. 2004, 126(9):2686-2687.
37. Zhu W.L., Jiang H.L., Chen J.Z., Gu J.D., Chen K.X., Cang Y. IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: a quantum chemistry density-functional theory (DFT) investigation. Sci. Chin. (Ser. B) 1998, 41:616-622.
38. Zhu W.L., Jiang H.L., Chen K.X., Ji R.Y., Cang Y. Quantum chemistry calculation methods of the intermolecular interactions. Prog. Chem. 1999, 11:247-253.