Thermal reactions of benzoxazole. Single pulse shock tube experiments and quantum chemical calculations

Journal of Physical Chemistry A

Volumn 110, Issue 13, 2006, Pages 4607-4613

  Lifshitz, Assa ^a   Tamburu, Carmen ^a   Suslensky, Aya ^a   Dubnikova, Faina ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; CHEMICAL BONDS; DENSITY (SPECIFIC GRAVITY); NITROGEN COMPOUNDS; OLEFINS; PYROLYSIS;

KINETIC SCHEMES; MULTIWELL CALCULATIONS; QUANTUM CHEMICAL CALCULATIONS; RING CONTRACTION;

QUANTUM THEORY;

EID: 33646383868     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057063u     Document Type: Article

References (23)

1. Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A. J. Chem. Thermodyn. 1992, 24, 449.
2. Matos, M. A.; Miranda M. S.; Morals, V. M. F.; Liebman, J. F. Eur. J. Org. Chem. 2004, 3340.
3. Lifshitz, A.; Tamburu, C.; Suslensky, A.; Dubnikova, F. J. Phys. Chem. A, part of the Chava Lifshitz memorial issue, in press.
4. Lifshitz, A.; Laskin, A. J. Chem. Phys. 1997, 101, 7787.
5. Westly, F.; Herron, J. T.; Cvetanovic, R. J.; Hampson, R. F.; Mallard, W. G. NIST - Chemical Kinetics Standard Reference Database 17, Version5.0, National Institute of Standards and Technology: Washington, DC.
6. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
7. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
8. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 107.
9. Peng, C.; Schlegel, H. B. Israel J. Chem. 1993, 33, 449.
10. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. J. Chem. Phys. 1987, 87, 5968.
11. Harvey, J. N.; Aschi, M.; Schwarz, H.; Koch, W. Theor. Chem. Acc. 1998, 99, 95.
12. 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.; Tomassi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Oshterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Rahavachari, K.; Foresman, J. B.; Cioslowski, J.; Orviz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komarini, 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.; Chen, M. 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.
13. Eyring, H. J. Chem. Phys. 1935, 3, 107.
14. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1935, 31, 875.
15. Wigner, E. Z. Phys. Chem. 1932, B19, 203.
16. Louis, F.; Gonzales, C. A.; Huie, R.; Kurylo, M. J. J. Phys. Chem. A 2000, 104, 8773.
17. George, P.; Glusker, J. F.; Bock, W. J. Phys. Chem. A 2000, 104, 11347.
18. Dubnikova, F.; Lifshitz, A. J. Phys. Chem. A 2001, 105, 3605 and references therein.
19. Horn, C.; Roy, K.; Frank, P.; Just, T. Proc. Combust. Inst. 1998, 27, 321.
20. Roth, W. R. Tetrahedron Lett. 1964, 1009.
21. McLean, S.; Webster, C. J.; Rutherford, R. J. D. Can. J. Chem. 1969, 47, 1555.
22. Bachrach, S. M. J. Org. Chem. 1993, 58, 5414.
23. Dubnikova, F.; Lifshitz, A. J. Phys. Chem. A 2002, 106, 8173.