Mechanisms for the reactions of hydroxyl radicals with acrolein: A theoretical study

Journal of Chemical Theory and Computation

Volumn 4, Issue 6, 2008, Pages 941-950

  Olivella, Santiago ^a   Solé, Albert ^b  

^a CSIC   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 58149139947     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct8000798     Document Type: Article

References (48)

1. Grosjean, D. J. Air Waste Manage. Assoc. 1990, 40, 1664-1668.
2. Tuazon, E. C.; Alvarado, A.; Aschmann, S. M.; Atkinson, R.; Arey, J. Environ. Sci. Technol. 1999, 33, 3586.
3. Liu, X.; Jefries, H. E.; Sexton, K. G. Atmos. Environ. 1999, 33, 3005.
4. Berndt, T.; Böge, O. J. Phys. Chem. A 2007, 111, 12099-12105.
5. Agency for Toxic Substances and Disease Registry (ATSDR). Toxicological Profile for Acrolein, U.S. Public Health Service; U.S. Department Health and Human Services: Atlanta, GA, 1989.
6. Maldotti, A.; Chiorboli, C.; Bignozzi, C. A.; Bartocci, C.; Carassiti, V. Int. J. Chem. Kinet. 1980, 12, 905-913.
7. Kerr, J. A.; Sheppard, D. W. Environ. Sci. Technol. 1981, 15, 960-963.
8. Atkinson, R.; Aschmann, S. M.; Pitts, J. N. Int. J. Chem. Kinet. 1983, 15, 75-81.
9. Edney, E. O.; Kleindienst, T. E.; Corse, E. W. Int. J. Chem. Kinet. 1986, 18, 1355-1371.
10. Magneron, I.; Thévenet, R.; Mellouki, A.; Le Bras, G.; Moortgat, G. K.; Wirtz, K. J. Phys. Chem. A 2002, 106, 2526-2537.
11. Grosjean, E.; Williams, E. L.; Grosjean, D. Total Environ. 1994, 153, 195-202.
12. Orlando, J. J.; Tyndall, G. S. J. Phys. Chem. A 2002, 106, 12252-12259.
13. 14 Since the energy barriers found for the pathways associated with reactions of eqs 1-3 range between-1.1 and 0.8 kcal/mol, it can be concluded that the reaction pathways for direct HO abstraction of olefinic H-atoms of acrolein are unimportant under atmospheric conditions.
14. Senosiain, J. P.; Klippenstein, S. J.; Miller, J. A. J. Phys. Chem. A 2006, 110, 6960-6970.
15. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
16. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
17. (a) Fukui, K. Acc. Chem. Res. 1981, 14, 363.
18. (b) Ishida, K.; Morokuma, K.; Kormornicki, A. J. Chem. Phys. 1977, 66, 2153.
19. (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
20. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
21. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
22. (a) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
23. (b) Hampel, C.; Peterson, K. A.; Werner, H.-J. Chem. Phys. Lett. 1992, 790, 1.
24. (c) Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
25. For a review, see: Bartlett, R. J. J. Phys. Chem. 1989, 93, 1967.
26. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
27. Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. J. Chem. Phys. 1998, 108, 604-615.
28. Senosiain, J. P.; Miller, J. A. J. Phys. Chem. A 2007, 111, 3740-3747.
29. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Chem. Phys. 1998, 108, 604-615.
30. See, e.g., McQuarrie, D. Statistical Mechanics; Harper and Row: New York, 1986.
31. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
32. (a) Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, U.K., 1990.
33. (b) Matta C. F.; Boyd R. J. An Introduction to the Quantum Theory of Atoms in Molecules. In The Quantum Theory of Atoms in Molecules, 1st ed.; Matta, C. F., Boyd, R. J., Eds.; Wiley-VCH: Weinheim, Germany, 2007; pp 1-34.
34. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
35. See e.g. Wiberg, K. B.; Hadad, C. M.; LePage, T.; Breneman, C. M.; Frisch, M. J. J. Phys. Chem. 1992, 96, 671.
36. Frisch, M. J. ; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03 (Revision C.02); Gaussian, Inc.: Wallingford, CT, 2004.
37. Werner, H.-J.; Knowles, P. J.; Almlöf, J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, S. T.; Hampel, C.; Leminger, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri P.; Peterson, K. A.; Pitzer, R.; Pulay, P.; Rauhaut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Thorsteinsson, T. MOLPRO, version 98.1; University of Stuttgart: Germany, 1998.
38. (a) Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
39. (b) Bader, R. F. W.; Tang, T.-H.; Tal, Y.; Biegler-König, F. W. J. Am. Chem. Soc. 1982, 104, 946.
40. Singleton, D. L.; Cvetanovic, R. J. J. Am. Chem. Soc. 1976, 98, 6812.
41. Eyring, H. J. Chem. Phys. 1935, 107, 107.
42. Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1990, 93, 1761.
43. Eckart, C. Phys. Rev. 1930, 35, 1303.
44. Alvarez-Idaboy, J. R.; Mora-Diez, N.; Boyd, R. J.; Vivier-Bunge, A. J. Am. Chem. Soc. 2001, 123, 2018.
45. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley: NY, 1986; pp 86-87.
46. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1999, 28, 191.
47. (a) Cremer, D. Croat. Chem. Acta 1984, 57, 1259.
48. (b) Cremer, D. Angew. Chem., Int. Ed. Engl. 1984, 23, 627.