Quantum chemistry investigation of key reactions involved in the formation of naphthalene and indene

Journal of Physical Chemistry A

Volumn 108, Issue 17, 2004, Pages 3829-3843

  Fascella, S ^a   Cavallotti, C ^a   Rota, R ^a   Carra S ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; AEROSOLS; COMBUSTION; MOLECULAR WEIGHT; NUCLEATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; THERMODYNAMICS;

AROMATIC RINGS; CYCLIC HYDROCARBONS; MOLECULAR PRECURSORS; QUANTUM CHEMISTRY;

NAPHTHALENE;

EID: 2342460281     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037518k     Document Type: Article

References (32)

1. Kunzli, N.; Kaiser, R.; Medina, S.; Studnicka, M.; Chanel, O.; Filiiger, P.; Herry, M.; Horak, F.; Puybonnieux-Texier, V.; Quenel, P.; Schneider, J.; Seethaler, R.; Vergnaud, J. C.; Sommer, H. Lancet 2000, 356, 795.
2. Durant, J. L.; Busby, W. F.; Lafleur, A. L.; Penman, B. W.; Crespi, C. L. Mutat. Res.-Genet. Toxicol 1996, 371, 123.
3. Siegmann, K.; Siegmann, H. C. Molecular Precursor of Soot and Quantification of the Associated Health Risk. In Current Problems in Condensed Matter. Morán-Lopez, J. L., Ed.; Plenum Press: New York, 1998.
4. Richter, H.; Howard, J. B. Prog. Energy Combust. Sci. 2000, 26, 565.
5. Violi, A.; D'Anna, A.; D'Alessio, A. Chem. Eng. Sci. 1999, 54, 3433.
6. Cavallotti, C.; Rota, R.; Carra, S. J. Phys. Chem. A 2002, 106, 7769.
7. Lindstedt, P.; Maurice, L.; Meyer, M. Faraday Discuss. 2001, 119, 409.
8. Frenklach, M.; Warnatz, J. Combust. Sci. Technol. 1987, 51, 265.
9. Appel, J.; Bockhom, H.; Frenklach, M. Combust. Flame 2000, 121, 122.
10. Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.; Castaldi, M. J.; Senkan, S. M. Combust. Sci. Technol. 1996, 116, 211.
11. Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.; Vincitore, A. M.; Castaldi, M. J.; Senkan, S. M.; Melius, C. F. Combust. Flame 1998, 114, 192.
12. Alkemade, U.; Homann, K. H. Z. Phys. Chem. 1989, 161, 19.
13. Goldaniga, A.; Faravelli, T.; Ranzi, E. Combust. Flame 2000, 122, 350.
14. Dean, A. M. J. Phys. Chem. 1985, 89, 4600.
15. Troe, J. J. Chem. Phys. 1977, 66, 4745.
16. 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.; Millara, 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.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
17. Lee, C. Y., W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1995, 103, 4192.
19. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960.
20. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
21. Hirschfelder, J. O.; Wigner, E. J. Chem. Phys. 1939, 7, 616.
22. Van Speybroeck, V.; Van Neck, D.; Waroquier, M.; Wauters, S.; Saeys, M.; Marin, G. B. J. Phys. Chem. A 2000, 104, 10939.
23. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
24. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific Publications: Oxford, England, 1990.
25. Oxgaard, J.; Wiest, O. J. Phys. Chem. A 2001, 105, 8236.
26. Oxgaard, J.; Wiest, O. J. Phys. Chem. A 2002, 106, 3967.
27. Carra, S.; Raimondi, M.; Simonetta, M. Tetrahedron 1966, 22, 2673.
28. Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173.
29. Castaldi, M. J.; Marinov, N. M.; Melius, C. F.; Huang, J.; Senkan, S. M.; Pitz, W. J.; Westbrook, C. K.; Twenty-sixth Symposium (International) on Combustion, Pittsburgh, PA, 1996.
30. Richter, H.; Howard, J. B. Phys. Chem. Chem. Phys. 2002, 4, 2038.
31. McEnally, C. S.; Pfefferle, L. D. Combust. Flame 1998, 115, 81.
32. Bockhorn, H. Soot Formation in Combustion: Mechanisms and Models; Springer: Berlin, 1994.