Proton transfer reaction rate constants between hydronium ion (H 3O+) and volatile organic compounds

Atmospheric Environment

Volumn 38, Issue 14, 2004, Pages 2177-2185

  Zhao, Jun ^a   Zhang, Renyi ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Ambient air measurements; Ion molecule rate constants; Theoretical; Tropospheric chemistry; Volatile organic compounds

Indexed keywords

CARRIER CONCENTRATION; OXIDATION; PHOTOCHEMICAL REACTIONS; POSITIVE IONS; PROTONS; RATE CONSTANTS; VOLATILE ORGANIC COMPOUNDS;

DIPOLE MOMENTS; PROTON TRANSFER; QUANTUM CHEMICAL METHODS;

ATMOSPHERIC CHEMISTRY;

VOLATILE ORGANIC COMPOUND;

AIR SAMPLING; ATMOSPHERIC CHEMISTRY; REACTION RATE; TROPOSPHERE; VOLATILE ORGANIC COMPOUND;

ARTICLE; ATMOSPHERE; DIPOLE; MASS SPECTROMETRY; MATHEMATICAL COMPUTING; OXIDATION; PHYTOCHEMISTRY; POLARIZATION; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; REACTION ANALYSIS;

EID: 1842782634     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2004.01.019     Document Type: Article

References (47)

1. Anicich V.G. Evaluated bimolecular ion-molecule gas phase kinetics of positive ions for use in modeling the chemistry of planetary atmospheres, cometary comae, and interstellar clouds. Journal of Physical and Chemical Reference Data. 22:1994;1469-1569.
2. 3. International Journal of Mass Spectrometry. 179/180:1998;243-251.
3. Bass L., Su T., Chesnavich W.J., Bowers M.T. Ion-polar molecule collisions. A modification of the average dipole orientation theory. the cos θ model Chemical Physics Letters. 34:1975;119-122.
4. Bohme D.K. Interaction between Ions and Molecules. 1975;Plenum Press, New York.
5. De Gouw J., Warneke C., Carl T., Eerdekens G., van der Veen C., Hall R. Sensitivity and specification of atmospheric trace gas detection by proton-transfer-reaction mass spectrometry. International Journal of Mass Spectrometry. 223/224:2003;365-382.
6. + ions with a series of alkenes in support of SIFT-MS. International Journal of Mass Spectrometry. 218:2002;87-101.
7. Fehsenfeld F.C., Dotan I., Albritton D L., Howard C.J., Ferguson E.E. Stratospheric positive-ion chemistry of formaldehyde and methanol. Journal of Geophysical Research-Oceans and Atmospheres. 83:1978;1333-1336.
8. Guenther A., Hewitt C.N., Erickson D., Fall R., Geron C., Graedel T., Harley P., Klinger L., Lerdau M., Mckay W.A., Pierce T., Scholes B., Steinbrecher R., Tallamraju R., Taylor J., Zimmerman P. A global model of natural volatile organic compound emissions. Journal of Geophysical Research-Atmospheres. 100(D5):1995;8873-8892.
9. Hansel A., Jordan A., Holzinger R., Prazeller P., Vogel W., Lindinger W. Proton-transfer reaction mass-spectrometry. Online trace gas analysis at the ppb level International Journal of Mass Spectrometry and Ion Processes. 149/150:1995;609-619.
10. Harrison A.G. Chemical Ionization Mass Spectrometry. 2nd Edition: 1992;CRC Press, Boca Raton, FL.
11. Ikezoe, Y., Matsuoka, S., Takebe, M., Viggiano, A.A., 1987. Gas Phase Ion-molecule Reaction Rate-constants Throughout 1986. Maruzen, Tokyo.
12. + with a series of small organic molecules. International Journal of Mass Spectrometry and Ion Processes. 117:1992;101-114.
13. Lei W., Zhang R. Chlorine atom addition reaction to isoprene. A theoretical study Journal of Chemical Physics. 113:2000;153-157.
14. Lei W., Derecskei-Kovacs A., Zhang R. Ab initio study of OH addition reaction to isoprene. The Journal of Chemical Physics. 113:2000;5354.
15. Lias, S.G., Bartmess, J.E., Liebman, J.F., Holmes, J.L., Levin, R.D., Mallard, W.G., 1988. Evaluated gas-phase basicities and proton affinities of molecules - heats of formation of protonated molecules. Journal of Physical and Chemical Reference Data 17, and subsequent software updates.
16. Lide D.R. Handbook of Chemistry and Physics, 2002-2003. 83rd Edition:2003;CRC Press, Boca Raton, FL.
17. Lindinger W., Hansel A., Jordan A. On-line monitoring of volatile organic compounds at pptv levels by means of proton-transfer reaction mass spectrometry (PTR-MS). medical applications, food control and environmental research International Journal of Mass Spectrometry and Ion Processes. 173:1998;191-241.
18. Mackay G.I., Tanner S.D., Hopkinson A.C., Bohme D.K. Gas-phase proton-transfer reactions of the hydronium ion at 298. K Canadian Journal of Chemistry-Revue Canadienne de Chimie. 57:1979;1518-1523.
19. n with Formaldehyde and Acetaldehyde. Journal of Physical and Chemistry A. 104:2000;2706-2709.
20. 0,1 with alkylbenzenes from 298 to 1200. K Journal of Physical Chemistry A. 106:2002;11726-11738.
21. 16) from 298 to 700. K International Journal of Mass Spectrometry. 222:2003;413-430.
22. + with acyclic, cyclic, and aromatic hydrocarbons and nitrogen compounds, and astrochemical implications. Journal of Physical and Chemistry A. 106:2002;9745-9755.
23. NIST, 2003. online version. http://webbook.nist.gov/.
24. Nourse B.D., Cooks R.G. Proton affinity determinations using the kinetic method in an ion trap mass spectrometer. International Journal of Mass Spectrometry and Ion Processes. 106:1991;249-272.
25. Passarella R., Shul R.J., Keesee R.G., Castleman A.W. Jr. Gas-phase reactions of sulfides, mercaptans, and dimethyl methylphosphonate with ionic species derived from argon and water. International Journal of Mass Spectrometry and Ion Processes. 81:1987;227-233.
26. Seinfeld J.H., Pandis S.N. Atmospheric Chemistry and Physics. From Air Pollution to Climate Change:1997;Wiley, New York.
27. + with a series of alcohols. International Journal of Mass Spectrometry and Ion Processes. 167/168:1997;375-388.
28. 2 with a series of volatile carboxylic acids and ester. International Journal of Mass Spectrometry and Ion Processes. 172:1998;137-147.
29. + with some organosulphur molecules. International Journal of Mass Spectrometry. 176:1998;167-176.
30. + with several aromatic and aliphatic hydrocarbons. International Journal of Mass Spectrometry. 181:1998;1-10.
31. - ions with some organic molecules. applications to trace gas analysis in air International Journal of Mass Spectrometry and Ion Processes. 145:1995;177-186.
32. + with a series of aldehydes and ketones. International Journal of Mass Spectrometry and Ion Processes. 165/166:1997;25-237.
33. + with saturated and unsaturated aldehydes and subsequent hydration of the product ions. International Journal of Mass Spectrometry. 213:2002;163-176.
34. + ions with a series of diols. International Journal of Mass Spectrometry. 218:2002;227-236.
35. Su T., Bowers M.T. Theory of ion-polar molecule collisions. Comparison with experimental charge transfer reactions of rare gas ions to geometric isomers of difluorobenzene and dichloroethylene. The Journal of Chemical Physics. 58:1973;3027-3037.
36. Su T., Bowers M.T. Ion-polar molecule collisions. the effect of ion size on ion-polar molecule rate constants; the parameterization of the average-dipole-orientation theory International Journal of Mass Spectrometry and Ion Processes. 12:1973;347-356.
37. Su T., Chesnavich W.J. Parameterization of the ion-polar molecule collision rate constant by trajectory calculations. Journal of Chemical Physics. 76:1982;5183-5185.
38. 3. Journal of Physical Chemistry A. 105:2001;6471-6478.
39. Suh I., Zhang D., Zhang R., Molina L.T., Molina M.J. Theoretical study of OH addition to toluene. Chemical Physics Letters. 364:2002;454-462.
40. Suh I., Zhang R., Molina L.T., Molina M.J. Oxidation mechanism of aromatic peroxy and bicyclic radicals from OH-toluene reactions. Journal of the American Chemical Society. 125:2003;12655-12665.
41. Tani A., Hayward S., Hewitt C.N. Measurement of monoterpenes and related compounds by proton transfer reaction-mass spectrometry (PTR-MS). International Journal of Mass Spectrometry. 223/224:2003;561-578.
42. 0,1 reactions with sulfides and thiols. International Journal of Mass Spectrometry. 172:1998;149-159.
43. + with OH-isoprene adduct isomers. exothermicity, product ions, and rate constants The Journal of Chemical Physics. 113:2000;8574-8579.
44. Zhang D., Zhang R. Mechanism of OH formation from ozonolysis of isoprene. a quantum-chemical study Journal of the American Chemical Society. 124:2002;2692-2703.
45. Zhang D., Zhang R., Park J., North S.W. Hydroxyperoxy nitrites and nitrates from OH initiated reactions of isoprene. Journal of the American Chemical Society. 124:2002;9600-9605.
46. Zhao J., Zhang R., North S.W. Oxidation mechanism of δ- hydroxyisoprene alkoxy radicals. hydrogen abstraction versus 1,5 H-shift Chemical Physics Letters. 369:2003;204-213.
47. Zhao J., Zhang R., Fortner E.C., North S.W. Quantification of hydroxycarbonyls from OH-isoprene reaction. Journal of the American Chemical Society. 126:2004;2686-2687.