Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I)

Journal of Physical Chemistry A

Volumn 104, Issue 46, 2000, Pages 10939-10950

  Van Speybroeck, V ^a   Van Neck, D ^a   Waroquier, M ^a   Wauters, S ^a   Saeys, M ^a   Marin, G B ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; COKE; CRACKING (CHEMICAL); ETHYLENE; THERMAL EFFECTS;

ETHYLBENZENE;

ADDITION REACTIONS;

EID: 0034310447     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002172o     Document Type: Article

References (51)

1. Clymans, P. J.; Froment, G. F. Comput. Chem. Eng. 1984, 8, 137-142.
2. Reyniers, G. C.; Froment, G. F.; Kopinke, F. D.; Zimmerman, G. Ind. Eng. Chem. Res. 1994, 33 (11), 2584-2590.
3. Plehiers, P. M.; Reyniers, G. C.; Froment, G. F. Ind. Eng. Chem. Res. 1990, 29, 636-641.
4. Eyring, H. J. Chem. Phys. 1935, 107. A more comprehensive treatment can be found in Wynne-Jones, W. F. K.; Eyring, H. J. Chem. Phys. 1935, 3, 492. This article is reproduced in full in Back, M. H.; Laidler, K. L. Selected readings in chemical kinetics; Pergamon: Oxford, 1967.
5. Eyring, H. J. Chem. Phys. 1935, 107. A more comprehensive treatment can be found in Wynne-Jones, W. F. K.; Eyring, H. J. Chem. Phys. 1935, 3, 492. This article is reproduced in full in Back, M. H.; Laidler, K. L. Selected readings in chemical kinetics; Pergamon: Oxford, 1967.
6. Eyring, H. J. Chem. Phys. 1935, 107. A more comprehensive treatment can be found in Wynne-Jones, W. F. K.; Eyring, H. J. Chem. Phys. 1935, 3, 492. This article is reproduced in full in Back, M. H.; Laidler, K. L. Selected readings in chemical kinetics; Pergamon: Oxford, 1967.
7. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1935, 31, 875; 1937, 33, 448.
8. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1935, 31, 875; 1937, 33, 448.
9. Laidler, K. J. Chemical kinetics; HarperCollins Publishers: New York, 1987.
10. McQuarrie, D. A.; Simon, J. D. Physical Chemistry - A molecular approach; University Science Books: Sausalito, CA, 1997.
11. For reviews, see, for example: (a) Pechukas, P. Dynamics of Molecular Collisions, Part B; Miller, W. H., Ed.; Plenum Press: New York, 1976.
12. (b) Laidler, K. J.; King, M. C. J. Phys. Chem. 1983, 87, 2657.
13. (c) Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J. Phys. Chem. 1983, 87, 2664.
14. (d) Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell: Oxford, 1990.
15. Willems, P. A.; Froment, G. F. Ind. Eng. Chem. Res. 1988, 27, 1959-1966.
16. Willems, P. A.; Froment, G. F. Ind. Eng. Chem. Res. 1988, 27, 1966-1971.
17. Benson, S. W. Thermochemical kinetics; John Wiley & Sons Inc.: New York, 1976.
18. Heuts, J. P. A.; Gilbert, R. G.; Radom, L. J. Phys. Chem. 1996, 100, 18997-19006.
19. Heuts, J. P. A.; Gilbert, R. G.; Radom, L. Macromolecules 1995, 28, 8771-8781.
20. Smith, D. M.; Nicolaides, A.; Golding, B. T.; Radom, L. J. Am. Chem. Soc. 1998, 120, 10223-10233.
21. Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 2314.
22. East, A. L. L.; Radom, L. J. Chem. Phys. 1997, 106, 6655.
23. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428-439.
24. Kilpatrick, J. E.; Pitzer, K. S. J. Chem. Phys. 1949, 17 (11), 1064-1075.
25. Lister, D. G.; MacDonald, J. N.; Owen, N. L. Internal Rotation and Inversion; Academic Press Inc. (London) Ltd.: London, 1978. Kroto, H. W. Molecular Spectra; Dover Publications: New York, 1992.
26. Lister, D. G.; MacDonald, J. N.; Owen, N. L. Internal Rotation and Inversion; Academic Press Inc. (London) Ltd.: London, 1978. Kroto, H. W. Molecular Spectra; Dover Publications: New York, 1992.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas. O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
28. For an example of a reference work, see: Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
30. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
31. Wong, M. W.; Radom, L. J. Phys. Chem. A 1998, 102, 2237-2245.
32. Parker, C. L.; Cooksy, A. L. J. Phys. Chem. A 1998, 102, 6186-6190.
33. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811-4815.
34. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J. Chem. Phys. 1996, 104, 2598-2619.
35. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.
36. Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. J. Chem. Phys. 1998, 108, 604-615.
37. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
38. Peng, C.; Schlegel, H. B. Isr. J. Chem. 1994, 33, 449.
39. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
40. Hehre, W, J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio molecular orbital theory; John Wiley & Sons: New York, 1986.
41. Dickinson, J. A.; Joireman, P. W.; Kroemer, R. T.; Roberson, E. G.; Simons, J. P. J. Chem. Soc., Faraday Trans. 1997, 93 (8), 1467-1472.
42. Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas Phase addition reactions: Reactions of atoms and radicals with alkenes, alkynes and aromatic compounds; Butterworths: London, 1972. Watkins, K. W.; O'Deen, L. A. J. Phys. Chem. 1969, 73, 4094-4102. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387. Kerr, J. A.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 1611.
43. Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas Phase addition reactions: Reactions of atoms and radicals with alkenes, alkynes and aromatic compounds; Butterworths: London, 1972. Watkins, K. W.; O'Deen, L. A. J. Phys. Chem. 1969, 73, 4094-4102. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387. Kerr, J. A.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 1611.
44. Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas Phase addition reactions: Reactions of atoms and radicals with alkenes, alkynes and aromatic compounds; Butterworths: London, 1972. Watkins, K. W.; O'Deen, L. A. J. Phys. Chem. 1969, 73, 4094-4102. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387. Kerr, J. A.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 1611.
45. Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas Phase addition reactions: Reactions of atoms and radicals with alkenes, alkynes and aromatic compounds; Butterworths: London, 1972. Watkins, K. W.; O'Deen, L. A. J. Phys. Chem. 1969, 73, 4094-4102. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387. Kerr, J. A.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 1611.
46. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.
47. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.
48. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.
49. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.
50. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.
51. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 5318-5328. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935. Gierczak, T.; Gawlowski, J.; Niedzielski, J. React. Kinet. Catal. Lett. 1988, 36, 435. Dean, A. D. J. Phys. Chem. 1985, 89, 4600. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197. Morganroth, W. E.; Calvert, J. G. J. Am. Chem. Soc. 1966, 88, 5387.