Indene formation from alkylated aromatics: Kinetics and products of the fulvenallene + acetylene reaction

Journal of Physical Chemistry A

Volumn 113, Issue 31, 2009, Pages 8971-8978

  Silva, Gabriel Da ^a   Bozzelli, Joseph W ^b  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AROMATIC FLAMES; AROMATIC OXIDATION; BENZYL RADICALS; BUCKYBOWLS; C-H BOND DISSOCIATION ENERGY; CARBON NANO PARTICLES; CORANNULENE; CURRENT ESTIMATES; CYCLOPENTADIENES; DECOMPOSITION PRODUCTS; DOMINANT PRODUCT; FLAME SYNTHESIS; FULVENE; HIGH PRESSURE; INDENYL; KINETIC MODELS; LOWER PRESSURES; MASTER EQUATIONS; MODERATE TEMPERATURE; POLYAROMATIC HYDROCARBONS; PRESSURE CONDITIONS; RATE EXPRESSION; RE-EVALUATION; REVERSE DISSOCIATION; SOOT FORMATIONS; VARIATIONAL TRANSITION STATE THEORY;

ACETYLENE; AROMATIZATION; ASSOCIATION REACTIONS; COMBUSTION; DISSOCIATION; ELECTRONIC STATES; FULLERENES; LIGHTING; OLEFINS; OPTICAL SENSORS; ORGANIC COMPOUNDS; OXIDATION; RATE CONSTANTS; REACTION KINETICS; THERMOCHEMISTRY;

AROMATIC HYDROCARBONS;

EID: 68149175235     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904261e     Document Type: Article

References (53)

1. For example, see (a) Haynes, B. S.; Wagner, H. G. Prog. Energy Combust. Sci. 1981, 7, 229.
2. (b) Kennedy, I. M. Prog. Energy Combust. Sci. 1997, 23, 95.
3. (c) Richter, H.; Howard, J. B. Prog. Energy Combust. Sci. 2000, 26, 565.
4. (d) Frenklach, M. Phys. Chem. Chem. Phys. 2002, 4, 2028.
5. Durant, J. L.; Busby, W. F.; Lafleur, A. L.; Penman, B. W.; Crespi, C. L. Mutât. Res. 1996, 371, 123.
6. Allen, J. O.; Dookeran, N. M.; Smith, K. A.; Sarofim, A. F.; Taghizadeh, K.; Lafleur, A. L. Environ. Sci. Technol. 1996, 30, 1023.
7. Dockery, D. W.; Pope, C. A.; Xu, X.; Spengler, J. D.; Ware, J. H.; Fay, M. E.; Ferris, B. G.; Speizer, F. E. New Engl. J. Med. 1993, 329, 1753.
8. Richter, H.; Grieco, W. J.; Howard, J. B. Combust. Flame 1999, 119, 1.
9. Lu, M.; Mulholland, J. A. Chemosphere 2001, 42, 625.
10. Kerner, R.; Penson, K. A.; Bennemann, K. H. Europhys. Lett. 1992, 19, 363.
11. Kislov, V. V.; Mebel, A. M. J. Phys. Chem. A 2007, 111, 3922.
12. Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.; Castaldi, M. J.; Senkan, S. M. Combust. Sci. Technol. 1996, 116, 211.
13. Sivaramakrishnan, R.; Tranter, R. S.; Brezinsky, K. J. Phys. Chem. A 2006, 110, 9400.
14. Vereecken, L.; Peeters, J. Phys. Chem. Chem. Phys. 2003, 5, 2807.
15. Granata, S.; Faravalli, T.; Ranzi, E.; Olten, N.; Senkan, S. Combust. Flame 2002, 131, 273.
16. 11 exp(-3520/T).
17. (a) Brezinsky, K.; Litzinger, T. A.; Glassman, I. Int. J. Chem. Kinet. 1984, 16, 1053.
18. (b) Bartels, M.; Edelbuttel-Einhaus, J.; Hoyermann, K. Proc. Combust. Inst. 1989, 22, 1041.
19. (c) Hippler, H.; Reihs, C.; Troe, J. Proc. Combust. Inst. 1990, 23, 37.
20. (d) Hoyerman, K.; Seeba, J.; Olzmann, M.; Viskolcz, B. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 538.
21. (e) da Silva, G.; Bozzelli, J. W. Proc. Combust. Inst. 2009, 32, 287.
22. (a) Nelson, H. H.; McDonald, J. R. J. Phys. Chem. 1982, 86, 1242.
23. (b) Murakami, Y.; Oguchi, T.; Hashimoto, K.; Nosaka, Y. J. Phys. Chem. A 2007, 111, 13200.
24. (a) Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
25. (b) Oehlschlaeger, M. A.; Davidson, D. F.; Hanson, R. K. J. Phys. Chem. A 2006, 110, 6649.
26. (a) Fröchtenicht, R.; Hippler, H.; Troe, J.; Toennies, J. P. J. Photochem. Photobiol., A 1994, 80, 33.
27. (b) Eng, R. A.; Gebert, A.; Goos, E.; Hippler, H.; Kachiani, C. Phys. Chem. Chem. Phys. 2002, 4, 3989.
28. da Silva, G.; Cole, J. A.; Bozzelli, J. W. J. Phys. Chem. A. 2009, 113, 6111.
29. Cavallotti, C.; Derudi, M.; Rota, R. Proc. Combust. Inst. 2009, 32, 115.
30. Jones, J.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A 1997, 101, 7105.
31. Wong, M. W.; Wentrup, C. J. Org. Chem. 1996, 61, 7022.
32. Li, Y.; Zhang, L.; Tian, Z.; Yuan, T.; Wang, J.; Yang, B.; Qi, F. Energy Fuels 2009, 23, 1473-1485.
33. Hansen, N.; Kasper, T.; Klippenstein, S. J.; Westmoreland, P. R.; Law, M. E.; Taatjes, C. A.; Kohse-Höinghaus, K.; Wang, J.; Cool, T. A. J. Phys. Chem. A 2007, 111, 4081.
34. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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, rev. D.Ol; Gaussian, Inc.; Wallingford, CT, 2004.
36. Eckart, C. Phys. Rev. 1930, 35, 1303.
37. (a) da Silva, G. Chem. Phys. Lett. 2009, 474, 13.
38. (b) da Silva, G.; Bozzelli, J. W.; Asatryan, R. J. Phys. Chem. A, DOI; 10.1021/jp904156r.
39. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, Version 1.5.2; National Institute of Standards and Testing; Gaithersburg, MD, 2006.
40. Chang, A. Y.; Bozzelli, J. W.; Dean, A. M. Z. Phys. Chem. 2000, 214, 1533.
41. Sheng, C. Y.; Bozzelli, J. W.; Dean, A. M.; Chang, A. Y. J. Phys. Chem. A 2002, 106, 7276.
42. Bozzelli, J. W.; Chang, A. Y.; Dean, A. M. Int. J. Chem. Kinet. 1997, 29, 161.
43. (a) Madden, L. K.; Mebel, A. M.; Lin, M. C. J. Phys. Org. Chem. 1996, 9, 801.
44. (b) Bettinger, H. F.; Schreiner, P. R.; Schaefer, H. F., III;
45. Schleyer, P. V. R. J. Am. Chem. Soc. 1998, 120, 5741.
46. Chase, M. W., Jr. J. Phys. Chem. Ref. Data 1998, 9, 1.
47. Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press; New York, 1985.
48. Stein, S. E.; Brown, R. L. J. Am. Chem. Soc. 1991, 113, 787.
49. Richter, H.; Benish, T. G.; Mazyar, O. A.; Green, W. H.; Howard, J. B. Proc. Combust. Inst. 2000, 28, 2609.
50. da Silva, G.; Bozzelli, J. W. J. Phys. Chem. A 2008, 112, 3566.
51. da Silva, G.; Liang, L.; Bozzelli, J. W.; Farrell, J. T. J. Phys. Chem. A, in press.
52. Bruinsma, O. S. L.; Tromp, P. J. J.; de Sauvage Nolting, H. J. J.; Moulijn, J. A. Fuel 1988, 67, 334.
53. Laskin, A.; Lifshitz, A. Symp. (Int.) Combust. 1998, 27, 313.