Mechanistic study of the CH3O2. + HO 2. → CH3O2H + O2 reaction in the gas phase. Computational evidence for the formation of a hydrogen-bonded diradical complex

Journal of Physical Chemistry A

Volumn 110, Issue 18, 2006, Pages 6073-6082

  Anglada, Josep M ^a   Ollvella, Santiago ^a   Solé, Albert ^b  

^a DEPARTMENT OF ENVIRONMENTAL CHEMISTRY   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYLATION; ATMOSPHERIC CHEMISTRY; COMPLEXATION; ELECTRONIC STRUCTURE; HYDROGEN BONDS; METHANE; POTENTIAL ENERGY; REACTION KINETICS;

ALKYLPEROXY RADICALS; DIRADICAL COMPLEX; HYDROPEROXY RADICAL; REACTION MECHANISM;

FREE RADICALS;

EID: 33744815225     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp060798u     Document Type: Article

References (60)

1. Lightfoot, P. D.; Cox, R. A.; Crowley, J. N.; Destriau, M.; Hayman, G. D.; Jenkin, M. E.; Moortgat, G. K.; Zabel, F. Atmos. Environ. Part A 1992, 26A, 1805-1961.
2. Wallington, T. J. Dagaut, P.; Kurrylo, M. J. Chem. Rev. 1992, 92, 667-710.
3. Lesclaux, R. Combination of peroxyl radicals in the gas phase. In Peroxyl Radicals; Alfassi, Z. B., Ed.; John Wiley & Sons: New York, 1997; pp 81-112.
4. Wallington, T. J.; Nielsen. O. J.; Sehested, J. Reactions of organic peroxy radicals in the gas phase. In Peroxyl Radicals; Alfassi, Z. B., Ed.; John Wiley: New York, 1997; pp 113-172.
5. Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Chemistry of the Upper and Lower Atmosphere; Academic: New York, 2000; Chapter 6.
6. Tyndall, G. S.; Cox, R. A.; Granier, C.; Lesclaux, R.; Moortgat, G. K.; Pilling, M. J.; Ravishankara, A. R.; Wallington, T. J. J. Geophys. Res. 2001, 106, 12157-12182.
7. Boyd, A. A.; Flaud, P. M.; Daugey, N.; Lesclaux, R. J. Phys. Chem. A 2003, 107, 818-821.
8. Hou, H.; Wang, B. J. Phys. Chem. A 2005, 109, 451-460.
9. For a review, see: Roos, B. O. Adv. Chem. Phys. 1987, 69, 399.
10. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
11. Hehre, W. J.; Radom, L.; Schleyer, P, v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley: New York, 1986; pp 86-87.
12. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
13. Bofill, J. M. J. Comput. Chem. 1994, 15, 1.
14. Anglada, J. M.; Bofill, J. M. Theor. Chim. Acta 1995, 92, 369:
15. (a) Fukui, K. Acc. Chem. Res. 1981, 14, 363.
16. (b) Ishida, K.; Morokuma, K.; Kormornicki, A. J. Chem. Phys. 1977, 66, 2153.
17. (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
18. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
19. Schmidt, M. W.; Baldrige, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen; J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
20. (a) Anderson, K.; Malmqvist, P.-A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
21. (b) Anderson, K.; Malmqvist, P.-A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
22. Anderson, K. Theor. Chim. Acta 1995, 91, 31.
23. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
24. Andersson, K., Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Cooper, D. L.; Fleig, T.; Fülscher, M. P.; DeGraaf, C.; Hess, B. A.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Schimmelpfennig, B.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålring, I.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS, version 5; Lund University: Lund, Sweden, 2000.
25. See, e.g.: McQuarrie, D. Statistical Mechanics; Harper and Row: New York, 1986.
26. (a) Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
27. (b) Bader, R. F. W.; Tang, T.-H.; Tal, Y.; Biegler-König, F. W. J. Am. Chem. Soc. 1982, 104, 946.
28. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, UK, 1990.
29. Bair, R. A.; Goddard, W. A., III. J. Am. Chem. Soc. 1982, 104, 2719.
30. Cohen, D.; Basch, H.; Osman, R. J. Chem. Phys. 1984, 80, 5684.
31. Jackels, C. F.; Philips, D. H. J. Chem. Phys. 1986, 84, 5013.
32. Besler, B. H.; Sevilla, M. D.; MacNeille, P. J. Phys. Chem. 1986, 90, 6446.
33. Boyd, S. L.; Boyd, R. J.; Barclay, L. R. C. J. Am. Chem. Soc. 1990, 112, 5724.
34. Francisco, J. S.; Zhao, Mol. Phys. 1991, 72, 1207.
35. Green, W. H. Int. J. Quantum Chem. 1994, 52, 8327.
36. Shen, D.; Moise. A.; Pritchard, H. O. J. Chem. Soc., Faraday Trans. 1995, 91, 1425.
37. Henon, E.; Bohr, F.; Chakir, A. Brion, J. Chem. Phys. Lett. 1997, 557.
38. Jursic, B. S. J. Phys. Chem. A 1997, 101, 2345.
39. Aplincourt, P.; Ruiz-López, M. F.; Assfeld, X.; Bohr, F. J. Comput. Chem. 1999, 20, 1039.
40. Bohr, F.; Henon, E.; García, I.; Castro, M. Int. J. Quantum Chem. 1994, 75, 671.
41. Zhu, R.; Lin, M. C. PhysChemComm. 2001, 23, 1.
42. Donaldson, D. J.; Francico, J. S. Phys. Chem. Chem. Phys. 2003, 5, 3183.
43. Feria, L.; Gonzalez, C.; Castro, M. Int. J. Quantum Chem. 2004, 96, 380.
44. Lubic, K. G.; Amano, T. J. Chem. Phys. 1984, 81, 4826.
45. Wallington, T. J.; Hurley, M. D.; Schneider, W. F.; Sehested, J.; Nielsen, O. J. Chem. Phys. Lett. 1994, 218, 34.
46. Hezberg, G. Spectra of Diatomic Molecules, 2nd ed.; McGraw-Hill: New York, 1950.
47. Beckwith, A. L. J.; Ingold, K. U. In Rearrangements in Ground and Excited States; de Mayo, P., Ed.; Academic Press: New York; Vol. 1.
48. Pauling, L. C. The Nature of the Chemical Bond; Cornell University Press: Ithaca, NY, 1960.
49. Cioslowski, J.; Mixon, S. T.; Fleischmann, E. D. J. Am. Chem. Soc. 1991, 113, 4751.
50. Bofill, J. M.; Olivella, S.; Sole, A.; Anglada, J. M. J. Am. Chem. Soc. 1999, 121, 1337.
51. Gibbs, G. V.; Boisen. M. B.; Rosso, K. M.; Teter, D. M.; Bukowinsky, M. S. T. J. Phys. Chem. B 2000, 104, 10534.
52. Zhurova, E. A.; Tsirelson, V. G.; Stash, A. I.; Pinkerton, A. A. J. Am. Chem. Soc. 2002, 124, 4574.
53. Alkorta, I.; Elguero, J. J. Chem. Phys. 2002, 117, 6463.
54. Wallington, T. J.; Hurley, M. D.; Schneider, W. F. Chem. Phys. Lett. 1996, 257, 164.
55. Catoire, V.; Lesclaux, R.; Schneider, W. F.; Wallington, T. J. J. Phys. Chem. 1996, 100, 14356.
56. Singleton, D. L.; Cvetanovic, R. J. J. Am. Chem. Soc. 1976, 98, 6812.
57. Eyring, H. J. Chem. Phys. 1935, 107, 107.
58. Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1990, 93, 1761.
59. Eckart, C. Phys. Rev. 1930, 35, 1303.
60. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 521.