Molecular modeling of the mechanisms of thermolysis of nitramino-1,2,4- triazoles

Chemistry of Heterocyclic Compounds

Volumn 42, Issue 10, 2006, Pages 1267-1290

  Korolev, V L ^a   Petukhova, T V ^b   Bakhmatova, E A ^a   Pivina, T S ^a   Sheremetev, A B ^a  

^a N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^b MARI STATE UNIVERSITY   (Russian Federation)

Author keywords

Density functional method; Modeling of thermolysis mechanisms; Nitramino 1,2,4 triazoles; Quantum chemical calculations; Structure property interconnections

Indexed keywords

EID: 33846182266     PISSN: 00093122     EISSN: 15738353     Source Type: Journal    
DOI: 10.1007/s10593-006-0236-6     Document Type: Article

References (62)

1. G. B. Manelis, G. M. Nazin, Yu. I. Rubtsov, and V. A. Strunin, Thermal Decomposition and Combustion of Explosive Substances and Gunpowder [in Russian], Nauka, Moscow (1996).
2. L. P. Smirnov, Usp. Khim., 73, 1210 (2004).
3. L. P. Smirnov, in: Energetic Condensed Systems. All-Russian Conference, 2-12 November 2004, Chernogolovka, 2004, p. 72.
4. V. F. Sopin and G. A. Marchenko, in: Contemporary Problems of Technical Chemistry. All-Russian Conference, 21-22 November 2003, Kazan 2003, p. 40.
5. P. Politzer and J. S. Murray, in: P. L. Marinkas (editor), Organic Energetic Compounds, Nova Sci. Publ. Inc., New York (1996), p. 1.
6. G. A. Olah and R. Squire, in: G. A. Olah (editor), Chemistry of Energetic Materials, Acad. Press, San Diego (1991), p. 212.
7. J. Kohler and R. Meyer, Explosives, 4 rev. and extended ed., VCH, Weinheim (1993), p. 457.
8. P. L. Marinkas in: P. L. Marinkas (editor), Organic Energetic Compounds, Nova Sci. Publ. Inc., New York (1996), p. 425.
9. P. Politzer, P. Lane, and M. C. Concha in: P. Politzer and J. S. Murray (editors), Theoretical and Computational Chemistry 12 (Energetic Materials, Pt I), Elsevier, London, New York (2003), p. 247.
10. A. A. Porollo, D. E. Lushnikov, T. S. Pivina, V. P. Ivshin, J. Mol. Struct. (THEOCHEM), 391, 117 (1997).
11. A. A. Porollo, D. E. Lushnikov, T. S. Pivina, V. P. Ivshin, and N. S. Zefirov, Izv. Akad. Nauk, Ser. Khim., 1869 (1999).
12. th Int. Ann. Conf. ICT. Energetic Materials: Reactions of Propellants, Explosives and Pyrotechnics, Karlsruhe, Germany 1999, p. 15/1.
13. th Int. Pyrotechnics Seminar, Nanjing, China, 1999, p. 438.
14. th Int. Symp. Special Topics in Chemical Propulsion (5-ISICP), Italy, 2000, p. 343.
15. nd All-Russian Conf. on Molecular Modeling, Moscow, 2001, p. 94.
16. nd Int. Ann. Conf. ICT, Energetic Materials: Reactions of Propellants, Explosives and Pyrotechnics, Karlsruhe, Germany, 2001, p. 87/1.
17. rd Int. Ann. Conf. ICT, Energetic Materials: Reactions of Propellants, Explosives and Pyrotechnics, Karlsruhe, Germany, 2002, p. 60/1.
18. V. L. Korolev, T. V. Petukhova, T. S. Pivina, A. A. Porollo, A. B. Sheremetev, K. Yu. Suponitskii, and V. P. Ivshin, Izv. Akad. Nauk, Ser. Khim., 1338 (2006).
19. M. S. Pevzner, Ros. Khim. Zh., 41, 73 (1997).
20. A. B. Sheremetev, Ros. Khim. Zh., 41, 43 (1997).
21. th Int. Ann. Conf. ICT, Energetic Materials: Reactions of Propellants, Explosives and Pyrotechnics, Karlsruhe, Germany, 1998, p. 47/1.
22. V. L. Korolev, T. V. Petukhova, T. S. Pivina, A. B. Sheremetev, A. E. Miroshnichenko, and V. P. Ivshin, Khim. Geterotsikl. Soedin., 1817 (2004).
23. [Chem. Heterocycl. Comp., 40, 1568 (2004)}.
24. th Seminar on New Trends in Research of Energetic Materials, Pardubice, Czech Republic, 2004, p. 424.
25. V. A. Myasnikov, V. A. Vyazkov, I. L. Yudin, O. P. Shitov, and V. A. Tartakovskii, Izv. Akad. Nauk, Ser. Khim., 1239 (1991).
26. V. A. Tartakovsky, in: Decomposition, Combustion, and Detonation Chemistry of Energetic Materials, Symposium, November 27-30, 1995, Boston, Mass., USA. T. B. Brill, T. P. Russell, W. C. Tao, and R. B. Wardle (editors), Materials Research Society Symposium Proceedings, Vol. 418, p. 15.
27. A. Gao, A. L. Reingold, and T. B. Brill, Propellants, Explosives, Pyrotechnics, 16, 97 (1991).
28. T. B. Brill and T. B. Patil, Thermochim. Acta, 235, 225 (1994).
29. A. M. Astakhov, Dissertation for Candidate of Chemical Sciences, Siberian State Technological University, Krasnoyarsk, 1999, 118 pp.
30. th Int. Ann. Conf. ICT, Energetic Materials: Reactions of Propellants, Explosives and Pyrotechnics, Karlsruhe, Germany, 2003, p. 53/1.
31. A. A. Nefedov, Dissertation for Candidate of Chemical Sciences, Siberian State Technological University, Krasnoyarsk, 2004, 150 pp.
32. st Int. Pyrotechnics Seminar, Moscow, 1995, p. 849.
33. A. A. Porollo, Dissertation for Candidate of Chemical Sciences, Mari State University, Ioshkar-Ola, 1999, 135 pp.
34. T. V. Petukhova, Dissertation for Candidate of Chemical Sciences, Mari State University, Ioshkar-Ola, 2004, 136 pp.
35. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim (2001), 300 pp.
36. T. Clark, A Handbook of Computational Chemistry, J. Wiley & Sons, New York (1985).
37. Gaussian 98 Program Set, Center for Computer Provision for Chemical Investigations, Russian Academy of Sciences.
38. E. D. Raczynska, R. Kosinska, B. Osmialowski, and R. Gawinecki, Chem. Rev., 105, 3561 (2005).
39. J. Elguero, A. R. Katritzky, and O. V. Denisenko, Adv. Heterocycl. Chem., 76, 1 (2001).
40. V. I. Minkin, A. D. Garnovskii, J. Elguero, A. R. Katritzky, and O. V. Denisenko, Adv. Heterocycl. Chem., 76, 157 (2001).
41. I. Shcherbakova, J. Elguero, and A. R. Katritzky, Adv. Heterocycl. Chem., 77, 51 (2001).
42. V. G. Avakyan and O. V. Fateev, Izv. Akad. Nauk, Ser. Khim., 100 (1993).
43. A. L. Fridman, V. P. Ivshin, and S. S. Novikov, Usp. Khim., 38, 1448 (1969).
44. G. Foiera (editor), Chemistry of Nitro and Nitroso Groups [Russian translation], Mir, Moscow (1972).
45. S. S. Novikov, V. V. Sevost'yanova, and V. A. Shlyapochnikov, Chemistry of Aliphatic and Alicyclic Nitro Compounds [in Russian], Khimiya, Moscow (1974).
46. Yu. A. Orlova, Chemistry and Technology of High Explosives [in Russian], Khimiya, Leningrad (1980).
47. T. P. Kofman, G. Yu. Kartseva, and M. B. Shcherbinin, Zh. Org. Khim., 38, 1397 (2002).
48. H. H. Licht and H. Ritter, J. Energ. Mat., 12, 223 (1994).
49. J. E. De Vries and E. St. Clair Gantz, J. Am. Chem. Soc., 1008 (1954).
50. Zh. N. Fidler, M. G. Luchina, and V. A. Lopyrev, Zh. Org. Khim., 9, 1205 (1973).
51. R. A. Henry, J. Am. Chem. Soc., 72, 5343 (1950).
52. G. I. Chipen, V. Ya. Grinshtein, and R. P. Preiman, Zh. Obshch. Khim., 32, 454 (1962).
53. M. S. Pevzner, T. N. Kulibabina, N. A. Povarova, and L. V. Kilina, Khim. Geterotsikl. Soedin., 1132 (1979).
54. [Chem. Heterocycl. Comp., 15, 929 (1979)].
55. T. G. Bonner and J. C. Lockhart, J. Chem. Soc., 3858 (1958).
56. M. S. Pevzner, N. V. Gladkova, and T. A. Kravchenko, Zh. Org. Khim., 32, 1230 (1996).
57. A. M. Astakhov, A. D. Vasil'ev, M. S. Molokeev, V. A. Revenko, and R. S. Stepanov, Zh. Org. Khim., 41, 928 (2005).
58. P. Politzer, M. E. Grice, and J. M. Seminario, J. Quantum Chem., 61, 389 (1997).
59. A. Gao, Y. Oyumi, and T. V. Brill, Combust Flame, 83, 345 (1991).
60. T. V. Brill, Prog. Energy Combust. Sci., 18, 91 (1992).
61. T. V. Brill and H. Ramanathan, Combust Flame, 122, 165 (2000).
62. A. D. Vasiliev, A. M. Astachov, R. S. Stepanov, and S. D. Kirik, Acta Crystallogr., C55, 830 (1999).