Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of four trinitrate esters

Journal of Molecular Structure: THEOCHEM

Volumn 900, Issue 1-3, 2009, Pages 90-95

  Li, Miao miao ^a   Wang, Gui xiang ^a   Guo, Xiao de ^a   Wu, Zhan wu ^b   Song, Hong chang ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b NANJING TECH UNIVERSITY   (China)

Author keywords

Density functional theory; Detonation properties; Nitrate esters; Pyrolysis mechanism; Thermodynamic property

Indexed keywords

EID: 62349130399     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.12.034     Document Type: Article

References (50)

1. Xiao H.M., and Wang D.X. Acta Arm. 4 (1992) 41
2. Akutsu Y., Che R., and Tamura M.J. Energ. Mater. 11 (1993) 195
3. Gong X.D., Yu B.H., Wang D.X., and Xiao H.M. Chin. J. Org. Chem. 14 (1994) 274
4. Xiao H.M., Xiao H.M., and Yu B.H. Acta Chim. Sinica. 52 (1994) 750
5. Gong X.D., Wang J., and Xiao H.M. Chem. J. Chin. Univ. 15 (1994) 1817
6. Gong X.D., Zeng S.L., and Xiao H.M. J. Nanjing Univ. Sci. Tech. 19 (1995) 477
7. Gong X.D., and Xiao H.M. Acta Phys.-Chim. Sin. 13 (1997) 36
8. Song W.Y., and Gong X.D. J. South. Univ. 27 (1997) 77
9. Gong X.D., Xiao H.M., and vandeGraaf B. J. Mol. Struct. (Theochem) 393 (1997) 207
10. Gong X.D., and Xiao H.M. Acta Phys. -Chim. Sin. 14 (1998) 33
11. Song W.Y., and Gong X.D. J. Nanjing Univ. Aer. Astr. 30 (1998) 551
12. Gong X.D., and Xiao H.M. J. Mol. Struct. (Theochem) 488 (1999) 179
13. Gong X.D., and Xiao H.M. J. Mol. Struct. (Theochem) 498 (2000) 181
14. Gong X.D., and Xiao H.M. J. Mol. Struct. (Theochem) 572 (2001) 213
15. Chen L.H., and Shang C.R. Chin. J. Atom. Mol. Phys. 19 (2002) 37
16. Zhang F.P., Cheng X.L., Liu Z.J., Hu D., and Liu Y.G. Chin. J. High Pres. Phys. 19 (2005) 189
17. Zeng X.L., Chen W.H., Liu J.C., and Kan J.L. J. Mol. Struct. (Theochem) 810 (2007) 47
18. Zeng X.L., Chen W.H., Liu J.C., and Kan J.L. J. Atom. Mol. Phys. 24 (2007) 135
19. Zeng X.L., Chen W.H., and Liu J.C. Acta Phys.-Chim. Sin. 23 (2007) 192
20. Li X.H., Zhang R.Z., Yang X.D., and Zhang H.J. J. Mol. Struct. (Theochem) 815 (2007) 151
21. Chen Z.X., Xiao J.M., Xiao H.M., and Chiu Y.N. J. Phys. Chem. A 103 (1999) 8062
22. Zhang J., and Xiao H.M. J. Chem. Phys. 116 (2002) 10674
23. Xu X.J., Xiao H.M., Ju X.H., Gong X.D., and Zhu W.H. J. Phys. Chem. A 110 (2006) 5929
24. Wang G.X., Gong X.D., and Xiao H.M. Chin. J. Chem. 26 (2008) 1357
25. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
26. Becke A.D. J. Chem. Phys. 97 (1992) 9173
27. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
28. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi 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 W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian03 (2003), Gaussian, Inc., Pittsburgh, PA
29. Scott A.P., and Radom L.J. Phys. Chem. 100 (1996) 16502
30. Hill T.L. Introduction to Statistic Thermodynamics (1960), Addison-Wesley, NewYork
31. Kamlet M.J., and Jacobs S.J. J. Chem. Phys. 48 (1968) 23
32. Zhang X.H., and Yun Z.H. Explosive Chemistry (1989), National Defence Industry Press, People's Republic of China, Beijing
33. Qiu L., Xiao H.M., Gong X.D., Ju X.H., and Zhu W.H. J. Phys. Chem. A 110 (2006) 3797
34. Xu X.J., Xiao H.M., Gong X.D., Ju X.H., and Chen Z.X. J. Phys. Chem. A 109 (2005) 11268
35. Stewart J.J.P. J. Comput. Chem. 10 (1989) 209
36. Goh E.M., Cho S.G., and Park B.S. J. Def. Technol. Res. 6 (2000) 91
37. H. Dorsett, A. White, Aeronautical and Maritime Research Laboratory, Defence Science & Technology Organization (DSTO). DSTO, Technical Report DSTO-GD-0253, Australia, 2000.
38. Sikder A.K., Maddala G., Agrawal J.P., and Singh H.J. Hazard. Mater. A 84 (2001) 1
39. J.R. Stine, LosAlamos National Laboratory's Report, NewMexico, 1981.
40. Ammon H.L. Struct. Chem. 12 (2001) 205
41. Karfunkel H.R., and Gdanitz R.J. J. Comp. Chem. 13 (1992) 1171
42. Rice B.M., and Sorescu D.C. J. Phys. Chem. B 108 (2004) 17730
43. Qiu L., Xiao H.M., Gong X.D., Ju X.H., and Zhu W.J. Hazard. Mater. 141 (2007) 280
44. In: Lide D.R. (Ed). CRC Handbook of Chemistry and Physics (2002), Florida: CRCPress, LLC: BocaRaton
45. Cui J.L., Guo W.L., Cao D.L., and Xu C.Y. Chin. J. Explos. Prop. 28 (2005) 78
46. Kamlet M.J., and Adolph H.G. Prop. Explos. Pyrotech. 4 (1979) 30
47. Ou Y.X. Explos. Mater. Sci. (2006), Beijing Univ. Sci. Tech. Press, Beijing
48. Meyer R., Köhler J., and Homburg A. Explosives (2007), Wiley-VCH, Weinheim
49. Xiao H.M., Xu X.J., and Qiu L. Theoretical Design of High Energy Density Materials (2008), Science Press, Beijing
50. Dong H.S., and Zhou F.F. High Energy Explosives and Their Corresponding Performance (1989), SciencePress, People's Republic of China, Beijing