Indene formation under single-collision conditions from the reaction of phenyl radicals with allene and methylacetylene-A crossed molecular beam and ab initio study

Chemistry - An Asian Journal

Volumn 6, Issue 11, 2011, Pages 3035-3047

  Parker, Dorian S N ^a   Zhang, Fangtong ^a   Kaiser, Ralf I ^a   Kislov, Vadim V ^b   Mebel, Alexander M ^b  

^a UNIVERSITY OF HAWAII   (United States)

^b FLORIDA INTERNATIONAL UNIVERSITY   (United States)

Author keywords

combustion; gas phase reactions; hydrocarbons; indene; molecular dynamics

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; COLLISION ENERGIES; CROSSED MOLECULAR BEAMS; CURRENT MODELS; DIRECTED SYNTHESIS; FOSSIL FUEL COMBUSTION; GAS-PHASE REACTIONS; HIGH YIELD; INDENE; LONG LIFETIME; METHYLACETYLENE; MOLECULAR GROWTH PROCESS; PHENYL RADICALS; REACTION DYNAMICS; REACTION MECHANISM; REACTION PATHWAYS; SINGLE-COLLISION; THEORETICAL CALCULATIONS;

CALCULATIONS; COMBUSTION; DEUTERIUM; FOSSIL FUELS; FUELS; HYDROCARBONS; ISOMERS; MOLECULAR BEAMS; MOLECULAR DYNAMICS; PHASE INTERFACES; POLYCYCLIC AROMATIC HYDROCARBONS; REACTION INTERMEDIATES; SYNTHESIS (CHEMICAL);

REACTION KINETICS;

ALKADIENE; ALKYNE; ALLENE; DEUTERIUM; FREE RADICAL; INDENE; INDENE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON; PROPYNE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ISOMERISM; METABOLISM; MOLECULAR DYNAMICS; SOOT; SYNTHESIS;

ALKADIENES; ALKYNES; DEUTERIUM; FREE RADICALS; INDENES; ISOMERISM; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; POLYCYCLIC HYDROCARBONS, AROMATIC; SOOT;

EID: 80155132434     PISSN: 18614728     EISSN: 1861471X     Source Type: Journal    
DOI: 10.1002/asia.201100535     Document Type: Article

References (66)

1. W. M. Baird, L. A. Hooven, B. Mahadevan, Environ. Mol. Mutagen. 2005, 45, 106.
2. M. F. Denissenko, A. Pao, M.-s. Tang, G. P. Pfeifer, Science 1996, 274, 430.
3. B. J. Finlayson-Pitts, J. N. Pitts, Jr., Science 1997, 276, 1045.
4. B. M. Jones, F. Zhang, R. I. Kaiser, A. Jamal, A. M. Mebel, M. A. Cordiner, S. B. Charnley, Proc. Natl. Acad. Sci. USA 2011, 108, 452.
5. C. Huang, F. Zhang, R. I. Kaiser, V. V. Kislov, A. M. Mebel, R. Silva, W. K. Gichuhi, A. G. Suits, Astrophys. J. 2010, 714, 1249.
6. M. Frenklach, Phys. Chem. Chem. Phys. 2002, 4, 2028.
7. M. Frenklach, T. Yuan, M. K. Ramachandra, Energy Fuels 1988, 2, 462.
8. D. K. Hahn, S. J. Klippenstein, J. A. Miller, Faraday Discuss. 2001, 119, 79.
9. H. Richter, J. B. Howard, Phys. Chem. Chem. Phys. 2002, 4, 2038.
10. J. A. Miller, M. J. Pilling, J. Troe, Proc. Combust. Inst. 2005, 30, 43.
11. N. Hansen, T. Kasper, S. J. Klippenstein, P. R. Westmoreland, M. E. Law, C. A. Taatjes, K. Kohse-Hoeinghaus, J. Wang, T. A. Cool, J. Phys. Chem. A 2007, 111, 4081.
12. L. B. Harding, S. J. Klippenstein, Y. Georgievskii, J. Phys. Chem. A 2007, 111, 3789.
13. J. A. Miller, Symp. (Int.) Combust. [Proc.] 1996, 26, 461.
14. R. D. Kern, K. Xie, Prog. Energy Combust. 1991, 17, 191.
15. C. S. McEnally, L. D. Pfefferle, A. G. Robinson, T. S. Zwier, Combust. Flame 2000, 123, 344.
16. J. A. Miller, S. J. Klippenstein, J. Phys. Chem. A 2003, 107, 7783.
17. J. A. Miller, C. F. Melius, Combust. Flame 1992, 91, 21.
18. S. Scherer, T. Just, P. Frank, Proc. Combust. Inst. 2000, 28, 1511.
19. F. Zhang, B. Jones, P. Maksyutenko, R. I. Kaiser, C. Chin, V. V. Kislov, A. M. Mebel, J. Am. Chem. Soc. 2010, 132, 2672.
20. P. Dagaut, M. Cathonnet, Combust. Flame 1998, 113, 620.
21. R. I. Kaiser, O. Asvany, Y. T. Lee, H. F. Bettinger, P. v. R. Schleyer, H. F. Schaefer III, J. Chem. Phys. 2000, 112, 4994.
22. R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. v. R. Schleyer, H. F. Schaefer III, Astron. Astrophys. 2003, 406, 385.
23. T. R. Melton, F. Inal, S. M. Senkan, Combust. Flame 2000, 121, 671.
24. T. R. Melton, A. M. Vincitore, S. M. Senkan, Symp. (Int.) Combust. [Proc.] 1998, 27, 1631.
25. Y. Li, Z. Tian, L. Zhang, T. Yuan, K. Zhang, B. Yang, F. Qi, Proc. Combust. Inst. 2009, 32, 647.
26. Y. Li, L. Zhang, Z. Tian, T. Yuan, J. Wang, B. Yang, F. Qi, Energy Fuels 2009, 23, 1473.
27. Y. Li, L. Zhang, Z. Tian, T. Yuan, K. Zhang, B. Yang, F. Qi, Proc. Combust. Inst. 2009, 32, 1293.
28. Y. Li, L. Zhang, T. Yuan, K. Zhang, J. Yang, B. Yang, F. Qi, C. K. Law, Combust. Flame 2010, 157, 143.
29. M. Kamphus, M. Braun-Unkhoff, K. Kohse-Hoeinghaus, Combust. Flame 2008, 152, 28.
30. N. M. Marinov, W. J. Pitz, C. K. Westbrook, A. M. Vincitore, M. J. Castaldi, S. M. Senkan, C. F. Melius, Combust. Flame 1998, 114, 192.
31. J. J. Newby, J. A. Stearns, C.-P. Liu, T. S. Zwier, J. Phys. Chem. A 2007, 111, 10914.
32. B. Yang, Y. Li, L. Wei, C. Huang, J. Wang, Z. Tian, R. Yang, L. Sheng, Y. Zhang, F. Qi, Proc. Combust. Inst. 2007, 31, 555.
33. T. Zhang, L. Zhang, X. Hong, K. Zhang, F. Qi, C. K. Law, T. Ye, P. Zhao, Y. Chen, Combust. Flame 2009, 156, 2071.
34. D. H. Kim, J. A. Mulholland, D. Wang, A. Violi, J. Phys. Chem. A 2010, 114, 12411.
35. A. Lamprecht, B. Atakan, K. Kohse-Hoinghaus, Proc. Combust. Inst. 2000, 28, 1817.
36. M. Lu, J. A. Mulholland, Chemosphere 2001, 42, 625.
37. R. P. Lindstedt, K. A. Rizos, Proc. Combust. Inst. 2002, 29, 2291.
38. D. Wang, A. Violi, D. H. Kim, J. A. Mullholland, J. Phys. Chem. A 2006, 110, 4719.
39. P. Lindstedt, L. Maurice, M. Meyer, Faraday Discuss. 2001, 119, 409.
40. J. D. Bittner, Ph.D. Thesis, Massachusetts Institute of Technology (USA), 1981.
41. J. Park, I. V. Tokmakov, M. C. Lin, J. Phys. Chem. A 2007, 111, 6881.
42. I. V. Tokmakov, J. Park, M. C. Lin, ChemPhysChem 2005, 6, 2075.
43. X. Gu, F. Zhang, Y. Guo, R. I. Kaiser, J. Phys. Chem. A 2007, 111, 11450.
44. X. Gu, R. I. Kaiser, Acc. Chem. Res. 2009, 42, 290.
45. L. Vereecken, H. F. Bettinger, J. Peeters, Phys. Chem. Chem. Phys. 2002, 4, 2019.
46. L. Vereecken, J. Peeters, Phys. Chem. Chem. Phys. 2003, 5, 2807.
47. L. Vereecken, J. Peeters, H. F. Bettinger, R. I. Kaiser, P. v. R. Schleyer, H. F. Schaefer III, J. Am. Chem. Soc. 2002, 124, 2781.
48. R. I. Kaiser, Chem. Rev. 2002, 102, 1309.
49. R. D. Levine, Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press, Oxford, 1987.
50. W. B. Miller, S. A. Safron, D. R. Herschbach, Discuss. Faraday Soc. 1967, 44, 108.
51. P. Maksyutenko, F. Zhang, X. Gu, R. I. Kaiser, Phys. Chem. Chem. Phys. 2011 13, 240.
52. X. Gu, Y. Guo, F. Zhang, A. M. Mebel, R. I. Kaiser, Faraday Discuss. 2006, 133, 245.
53. W. G. Mallard, P. J. Linstrom, Eds. NIST Chemistry WebBook, National Institute of Standards and Technology, Gaithersburg, MD, 2000.
54. X. B. Gu, Y. Guo, E. Kawamura, R. I. Kaiser, Rev. Sci. Instrum. 2005, 76, 083115 /1.
55. Y. Guo, X. Gu, E. Kawamura, R. I. Kaiser, Rev. Sci. Instrum. 2006, 77, 034701 /1.
56. M. Vernon, Ph.D. Thesis, University of California, Berkley (USA), 1981.
57. M. S. Weis, Ph.D. Thesis, University of California, Berkley (USA), 1986.
58. A. G. Baboul, L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. Chem. Phys. 1999, 110, 7650.
59. L. A. Curtiss, K. Raghavachari, P. C. Redfern, A. G. Baboul, J. A. Pople, Chem. Phys. Lett. 1999, 314, 101.
60. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople, J. Chem. Phys. 1998, 109, 7764.
61. Gaussian 98 (Revision A.10), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001.
62. MOLPRO: A package of ab initio programs, version 2002.1, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Korona, R. Lindh, A.W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schutz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner,Cardiff University, Cardiff, UK, 2002.
63. H. Eyring, S. H. Lin, S. M. Lin, Basic Chemical Kinetics, Wiley, New York, 1980.
64. P. J. Robinson, K. A. Holbrook, Unimolecular Reactions, Wiley, New York, 1972.
65. J. I. Steinfield, J. S. Francisco, W. L. Hase, Chemical Kinetics and Dynamics, Prentice Hall, Engelwood Cliffs, NJ, 1999.
66. V. V. Kislov, T. L. Nguyen, A. M. Mebel, S. H. Lin, S. C. Smith, J. Chem. Phys. 2004, 120, 7008.