Theoretical investigation on structures, densities, detonation properties, and the pyrolysis mechanism of the derivatives of HNS

Journal of Physical Chemistry A

Volumn 113, Issue 7, 2009, Pages 1318-1326

  Gui xiang, Wang ^a   Chun hong, Shi ^b   Xue dong, Gong ^a   He ming, Xiao ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b Shaanxi Applied Physics Chemistry Research Institute   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGIES; DETONATION PRESSURES; DETONATION PROPERTIES; DETONATION VELOCITIES; HEATS OF FORMATIONS; HIGH-ENERGY DENSITIES; HYDROGEN TRANSFERS; HYDROXY DERIVATIVES; HYDROXY GROUPS; INITIATION PROCESS; ISOMERIZATION REACTIONS; JACOBS EQUATIONS; LINEAR RELATIONSHIPS; MOLECULAR GEOMETRIES; O-H BONDS; PYROLYSIS MECHANISMS; STRUCTURE AND PROPERTIES; THEORETICAL INVESTIGATIONS; THERMAL STABILITIES; TITLE COMPOUNDS;

AMINATION; AMINES; ELECTRONIC STRUCTURE; HYDROGEN; ISOMERIZATION; ORGANIC POLYMERS; PYROLYSIS;

DETONATION;

EID: 63849128205     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804950z     Document Type: Article

References (49)

1. (a) Ship, K. G. J. Org. Chem. 1964, 29, 2620.
2. (b) Ship, K. G.; Kaplan, L. A. J. Org. Chem. 1966, 31, 857.
3. Michael, K.; Dagley, I. J.; Whelan, D. J. J. Phys. Chem. 1992, 96, 8001.
4. Lu, M. Acta Armamentrii 1994, 2, 46.
5. Lee, J. S.; Hsu, C. K.; Chang, C. L. Thermochim. Acta 2002, 392, 173.
6. Chen, Z. Q.; Zheng, X. H.; Liu, Z. R.; Pan, Q.; Wang, Y. Chin. J. Energ. Mater. 2005, 13, 249.
7. Zhou, J. H.; Chi, Y.; Wang, X. F.; Li, J. S.; Shen, Y. X. Chin. J. Explos. Propellants 2006, 29, 38-40.
8. Xiao, H. M. The Molecular Orbital Theory of Nitro Compounds; National Defence Industry Press: Beijing, 1993.
9. Zhang, J.; Xiao, H. M. J. Chem. Phys. 2002, 116, 10674.
10. Xu, X. J.; Xiao, H. M.; Gong, X. D.; Ju, X. H.; Chen, Z. X. J. Phys. Chem. A 2005, 109, 11268.
11. Xu, X. J.; Xiao, H. M.; Ju, X. H.; Gong, X. D.; Zhu, W. H. J. Phys. Chem. A 2006, 110, 5929.
12. Qiu, L.; Xiao, H. M.; Gong, X. D.; Ju, X. H.; Zhu, W. H. J. Phys. Chem. A 2006, 110, 3797.
13. Qiu, L.; Xiao, H. M.; Ju, X. H.; Gong, X. D. Int. J. Quantum Chem. 2005, 105, 48.
14. Qiu, L.; Xiao, H. M.; Gong, X. D.; Ju, X. H. Chin. J. Struct. Chem. 2006, 25, 1309.
15. Xu, X. J.; Xiao, H. M.; Ma, X. F.; Ju, X. H. Int. J. Quantum Chem. 2006, 106, 1561.
16. Xu, X. J.; Xiao, H. M.; Wang, G. X.; Ju, X. H. Chin. J. Chem. Phys. 2006, 19, 395.
17. Xiao, H. M.; Zhang, J. Sci. China, Ser. B 2002, 45, 21.
18. Xiao, H. M.; Xu, X. J.; Qiu, L. Theoretical Design of High Energy Density Materials;Science Press: Beijing, 2008.
19. Wang, Z. Y. Aviat. Missile 2003, 2, 34.
20. Chen, Z. X.; Xiao, J. M.; Xiao, H. M.; Chiu, Y. N. J. Phys. Chem. A 1999, 103, 8062.
21. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
22. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
23. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, J. 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; Gaussian, Inc.: Pittsburgh, PA, 2003.
25. Kamlet, M. J.; Jacobs, S. J. J. Chem. Phys. 1968, 48, 23.
26. Zhang, X. H.; Yun, Z. H. Explosive Chemistry; National Defence Industry Press: Beijing, 1989.
27. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
28. (a) Goh, E. M.; Cho, S. G.; Park, B. S. J. Def. Technol. Res. 2000, 6, 91.
29. (b) Dorsett, H.; White, A. Aeronautical and Maritime Research Laboratory, Defence Science & Technology Organization (DSTO). DSTO Technical Report DSTO-GD-0253, Australia, 2000.
30. (c) Sikder, A. K.; Maddala, G.; Agrawal, J. P.; Singh, H. J. Hazard. Mater. A 2001, 84, 1.
31. Stine, J. R. Los Alamos National Laboratory's Report, Los Alamos, NM, 1981.
32. Ammon, H. L. Struct. Chem. 2001, 12, 205.
33. Karfunkel, H. R.; Gdanitz, R. J. J. Comput. Chem. 1992, 13, 1171.
34. Rice, B. M.; Sorescu, D. C. J. Phys. Chem. B 2004, 108, 17730.
35. Qiu, L.; Xiao, H. M.; Gong, X. D.; Ju, X. H.; Zhu, W. J. Hazard. Mater. 2007, 141, 280.
36. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics; CRC Press LLC: Boca Raton, FL, 2002.
37. Kamlet, M. J.; Adolph, H. G. Propellants, Explos., Pyrotech. 1979, 4, 30.
38. Dong, H. S.; Zhou, F. F. High energy explosives and their corresponding performance; Science Press: Beijing, 1989.
39. Mulliken, R.S.J. Chem. Phys. 1955, 23, 1833.
40. Manelis, G. B.; Nazin, G. M.; Rubtsov, Yu. I.; Strunin, V. A. Combustion of Explosives and Powders; Taylor & Francis Group: Oxford, U.K., 2003.
41. Turovec, A. G.; Danilova, V. I. Izv. Vyssh. Uchebn. Zaved., Fiz. 1973, 8, 68.
42. Bulusu, S.; Axenrod, T. Org. Mass Spectrom. 1979, 14, 585.
43. Wang, J.; Lang, H. Y. Sci. China, Ser. B 1990, 33, 257.
44. Varga, R.; Zeman, S. J. Hazard. Mater. A 2006, 132, 165.
45. Varga, R.; Zeman, S.; Kouba, M. J. Hazard. Mater. A 2006, 132, 1345.
46. Bulusu, S.; Autera, J. R. J. Energ. Mater. 1983, 1, 133.
47. Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
48. Politzer, P.; Lane, P. J. Mol. Struct. (Theochem) 1996, 388, 51.
49. Harris, N. J.; Lammertsma, K. J. Am. Chem. Soc. 1997, 119, 6583.