Kinetic and theoretical investigation of the gas-phase ozonolysis of isoprene: Carbonyl oxides as an important source for OH radicals in the atmosphere

Journal of the American Chemical Society

Volumn 119, Issue 31, 1997, Pages 7330-7342

  Gutbrod, Roland ^a   Kraka, Elfi ^b   Schindler, Ralph N ^a   Cremer, Dieter ^b  

^a UNIVERSITY OF KIEL   (Germany)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE; HYDROXYL RADICAL; ISOPRENE; OZONE;

AIR POLLUTION; ARTICLE; CALCULATION; DRUG DEGRADATION; ENTHALPY; QUANTUM CHEMISTRY; THEORY;

EID: 0030851319     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970050c     Document Type: Article

References (47)

1. (a) Wayne, R. P. Chemistry of Atmospheres; Clarendon: Oxford, 1991.
2. (b) Leighton, P. A. Photochemistry of Air Pollution in Physical Chemistry, A series of Monographs; Academic Press: New York, 1961; Vol. 9.
3. Manaham, S. E. Environmental Chemistry; Lewis Publishers: Chelsea, MI, 1991.
4. (a) Bailey, P. S. Ozonation in organic chemistry; Academic Press: New York, 1978, 1982; Vois. 1 and 2,
5. (b) Kuczkowski, R. L. In 1,3-Diploar Cycloaddition Chemistry, Padwa, A., Ed.; Wiley: New York, 1984; p 197.
6. Herron, J. T.; Huie, R. E. Int. J. Chem. Kinet. 1978, 10, 1019-1041.
7. Martinez, R. I.; Herron, J. T. J. Phys. Chem. 1987, 91, 946-953.
8. Martinez, R. I.; Herron, J. T. J. Phys. Chem. 1988, 92, 4644-4648.
9. Niki, H.; Maker, P. D.; Savage, C. M.; Breitenbach, L. P.; Hurley, M. D. J. Phys. Chem. 1987, 91, 941-946.
10. Horie, O.; Moortgat, G. K. Atmos. Environ. 1991, 25A, 1881-1896.
11. Horie, O.; Neeb, P.; Moortgat, G. K. Int. J. Chem. Kinet. 1994, 26, 1075-1094.
12. Atkinson, R.; Aschmann, S. M.; Arey, J.; Shorees, B. J. Geophys. Res. 1992, 97, 6065-6073.
13. Paulson, S. E.; Flagan, R. C.; Seinfeld, J. H. Int. J. Chem. Kinet. 1992, 24, 103-125.
14. Atkinson, R.; Aschmann, S. M. Environ. Sci. Technol. 1993, 27, 1357.
15. Gutbrod, R.; Schindler, R. N.; Kraka, E.; Cremer, D. Chem. Phys. Lett. 1996, 252, 221-229.
16. Cremer, D. J. Am. Chem. Soc. 1979, 101, 7189.
17. de More, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation Nr. 10; JPL Publication: Pasadena, 1994; p 92-20.
18. Moortgat, G. K.; Neeb, P.; Horie, O.: Sauer, F.; Schäfer, C.; Winterhalter, R. Ozonolysis of Alkenes: Recent Developments; Air Pollution Research Report 57; MPI: Mainz, Germany, 1996; pp 279-286.
19. (a) Sander, W. Angew. Chem., Int. Ed. Engl. 1989, 29, 344.
20. (b) Bunnelle, W. H. Chem. Rev. 1991, 91, 335.
21. Gutbrod, R; Meyer, S.; Rahman, M. M.; Schindler, R. N. Int. J. Chem. Kinet., in press.
22. Olzmann, M.; Kraka, E.; Cremer, D.; Gutbrod, R. J. Phys. Chem., in press.
23. Cremer, D.; Gauss, J.; Kraka, E.; Stanton, J. F.; Bartlett, R. J. Chem. Phys. Lett. 1993, 209, 547.
24. (a) Lovas, F. J.; Suenram, R. D. Chem. Phys. Lett. 1977, 51, 453.
25. (b) Suenram, R. D.; Lovas, F. J. J. Am. Chem. Soc. 1978, 100, 5117.
26. Kafafi, S. A.; Martinez, R. I.; Herron, J. T. In Molecular structure and energetics Unconventional chemical bonding; Liebman, J. F. Greenberg, A., Eds.; VCH Publishers: New York, 1988; Vol. 6, p 283 and references given therein.
27. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. Symp. 1976, 10, 1.
28. (a) Becke, A. D.; J. Chem. Phys. 1993, 98, 5648.
29. (b) Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem., 1994, 98 11623.
30. (c) Bauschlicher Jr., C. W.; Partridge, H. Chem. Phys. Lett. 1995, 240, 533.
31. Hariharan, P. C.; Pople, J. A. Chem. Phys. Lett. 1972, 66, 217.
32. Seung-Joon, K.; Schaefer, H. F.; III; Kraka, E.; Cremer, D. Mol. Phys. 1996, 88, 93-104.
33. Kraka, E.; Konkoli, Z.; Cremer, D.; Fowler, J.; Schaefer, H. F.; III J. Am. Chem. Soc. 1996, 118, 10595.
34. Cremer, D. J. Chem. Phys. 1978, 69, 4440.
35. Cremer, D. In The Chemistry of Functional Groups, Peroxides; Patai, S., Eds. Wiley: New York, 1983; p 1.
36. Wiberg, K. B. Angew. Chem. 1986, 98, 312.
37. Chen, W.; Schlegel, H. B. J. Chem. Phys. 1994, 101, 5957.
38. Kirschfeld, A.; Muthusamy, S.; Sander, W. Angew. Chem., Int. Ed. Engl. 1994, 33, 2212.
39. Kraka, E.; Sosa, C. P.; Cremer, D. Chem. Phys. Lett. 1996, 260, 43.
40. Cremer, D. J. Am. Chem. Soc. 1981, 103, 3619, 3627, 3633.
41. Andersson, S.; Cremer, D. To be published.
42. Anglada, J. M.; Bofill, J. M.; Olivella S.; Solé, A. J. Am. Chem. Soc. 1996, 118, 4636.
43. Zhu L.; Johnston, G. J. Phys. Chem. 1995, 99, 15114.
44. Gutman, D.; Nelson, H. H. J. Phys. Chem. 1983, 87, 3902.
45. Lorenz, K.; Rhäsa, D.; Zellner, R.; Fritz, B. Ber. Bunsen-Ges. Phys. Chem. 1985, 89, 341.
46. Kraka, E.; Gauss, J.; Reichel, F.; Olsson, L.; Konkoli, Z.; He, Z.; Cremer, D. COLOGNE 94, Göteborg, 1994.
47. Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M. A.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topiol, S.; Pople, J. A.; Gaussian 92; Gaussian Inc.: Pittsburgh, PA, 1992.