Theoretical study of the 5-aminotetrazole thermal decomposition

Journal of Physical Chemistry A

Volumn 113, Issue 15, 2009, Pages 3677-3684

  Kiselev, Vitaly G ^b   Gritsan, Nina P ^a  

^a INSTITUTE OF CHEMICAL KINETICS AND COMBUSTION   (Russian Federation)

^b NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; AMINOTETRAZOLE; BIMOLECULAR REACTIONS; CONDENSED-PHASE; DECOMPOSITION REACTIONS; DFT-B3LYP; ELEMENTARY REACTIONS; ELIMINATION REACTIONS; EXPERIMENTAL DATUM; GAS-PHASE; INITIAL STAGES; PCM MODELS; PRIMARY DECOMPOSITIONS; SIMPLIFIED MODELS; SOLVATION FREE ENERGIES; STABLE ISOMERS; THEORETICAL STUDIES; THERMAL DECOMPOSITIONS; UNIMOLECULAR; UNIMOLECULAR REACTIONS;

AMINATION; AMINES; DIMERS; GAS DYNAMICS; GASES; PHOTORESISTS; PYROLYSIS; THERMOLYSIS;

ISOMERS;

EID: 64849095174     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900285y     Document Type: Article

References (49)

1. Stoner, C. E., Jr.; Brill, T. B. Combust. Flame 1991, 83, 302.
2. Williams, G. K.; Palopoli, S. F.; Brill, T. B. Combust. Flame 1994, 98, 197.
3. Gao, A.; Oyumi, Y.; Brill, T. B. Combust. Flame 1991, 83, 345.
4. Neidert, J. B.; Black, R. E. I.; Lynch, R. D.; Martin, J. D.; Simpson, T. JANNAF 1998. Propulsion Conference 1998, Volume II, 77.
5. Fallis, S.; Reed, R.; Lu, Y.-C.; Wierenge, P. H.; Holland, G. F. Proceedings of Halon Options Technical Working Conference 2000, 361.
6. Renz, R. N. U.S. Patent 7 253 288, July 8, 2007.
7. Mendenhall, I. V. U.S. Patent Application 20050098246, December 5, 2005.
8. Rothgery, E. F.; Knollmueller, K. O. EP 0 960 879 A3, August 12, 1999.
9. Wierenga, P. H.; Holland, G. F. Proceedings of Halon Optics Technical Working Conference, Albuqerque, NM, 1999; p 453.
10. Wood, J. C.; Wood, E. H. U.S. Patent 6 328 830, November 12, 2001.
11. Klapotke, T.; Sabate, C. Chem. Mater. 2008, 20, 3629.
12. Ernst, V.; Klapotke, T.; Stierstorfer, J. Z. Anorg. Allg. Chem. 2007, 633, 879.
13. Steinhauser, G.; Klapotke, T. Angew. Chem. 2008, 47, 3330.
14. Baenziger, N. C.; Schultz, R. J. Inorg. Chem. 1971, 10, 661.
15. Gaughan, A. P.; Bowman, K. S.; Dori, Z. Inorg. Chem. 1972, 11, 601.
16. Fehlhammer, W. P.; Dahl, L. F. J. Am. Chem. Soc. 1971, 94, 3370.
17. Brubaker, C. H. J. Am. Chem. Soc. 1960, 82, 82.
18. Lesnikovich, A. I.; Ivashkevich, O. A.; Levchik, S. V.; Balabanovich, A. I.; Gaponik, P. N.; Kulak, A. A. Thermochim. Acta 2002, 388, 233.
19. Levchik, S. V.; Ivashkevich, O. A.; Balabanovich, A. I.; Lesnikovich, A. I.; Gaponik, P. N.; Costa, L. Thermochim. Acta 1992, 207, 115.
20. Katritzky, A. R.; Lagowski, J. M. Adv. Heterocycl. Chem. 1963, 2, 27.
21. Butler, R. N. Adv. Heterocycl. Chem. 1977, 21, 323.
22. Murphy, D. B.; Picard, J. P. J. Org. Chem. 1954, 19, 1807.
23. Jonassen, H. R.; Paukert, T.; Henry, R. A. Appl. Spectrosc. 1967, 21, 89.
24. Nelson, J. N.; Baglin, F. G. Spectrosc. Lett. 1972, 5, 101.
25. Bocian, W.; Jazwinski, J.; Kozminski, W.; Stefaniak, L.; Webb, G. A. J. Chem. Soc., Perkin Trans. 2 1994, 1327.
26. Moore, D. W.; Whittaker, A. G. J. Am. Chem. Soc. 1960, 82, 5007.
27. Roumestant, M. L.; Viallefont, P.; Elguero, J.; Jacquier, R. Tetrahedron Lett. 1969, 10, 495.
28. Charten, M. J. Chem. Soc. B 1969, 1240.
29. Krugh, W. D.; Gold, L. P. J. Mol. Spectrosc. 1974, 49, 423.
30. Brill, T. B.; Ramanathan, H. Combust. Flame 2000, 122, 165.
31. Paletsky, A. A.; Budachev, N. V.; Korobeinichev, O. P. Kinet. Katal. 2009, 50, in press.
32. Zhao-Xu, C.; Heming, X. Int. J. Quantum Chem. 2000, 79, 350.
33. Zhang, J.-G.; Feng, L.-N.; Zhang, S.-W.; Zhang, T.-L.; Zheng, H.-H. J. Mol. Model. 2008, 14, 403.
34. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
35. Kiselev, V. G.; Gritsan, N. P. J. Phys. Chem. A 2008, 112, 4458.
36. Canees, M. T.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
37. Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 106, 5151.
38. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
39. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
40. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, 0.; 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, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
41. NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, 2005; 20899 (http://webbook.nist.gov/chemistry/ ).
42. Holbrook, K.; Pilling, M.; Robertson, S. Unimolecular Reactions; Wiley: Chichester, U.K., 1996.
43. Bray, D. D.; White, J. G. Acta Crystallogr. 1979, B35, 3089.
44. McEwan, W. S.; Rigg, M. W. J. Am. Chem. Soc. 1951, 73, 4725.
45. Kozyro, A.; Simirskii, V.; Krasulin, A.; Sevruk, V.; Kabo, G.; Frenkel, M.; Gaponik, P.; Grigorev, Y. Russ. J. Phys. Chem. (Engl. Transl.) 1990, 64, 348.
46. Williams, M. M.; McEwan, W. S.; Henry, R. A. J. Phys. Chem. 1957, 67, 261.
47. Lwowski, W. In Azides and Nitrenes - Reactivity and Utility; Scriven, E. F. V. Ed.; Academic Press: New York, 1984.
48. Liu, J.; Mandel, S.; Hadad, C.; Platz, M. J. Org. Chem. 2004, 69, 8583
49. Zabalov, M. V.; Tiger, R. P. Russ. Chem. Bull. 2005, 54, 2270.