Predicting the impact sensitivities of polynitro compounds using quantum chemical descriptors

Journal of Energetic Materials

Volumn 24, Issue 1, 2006, Pages 17-33

  Badders, N R ^a   Wei, C ^a   Aldeeb, A A ^a   Rogers, W J ^a   Mannan, M S ^a  

^a Texas AandM University   (United States)

Author keywords

Impact sensitivity; Molecular descriptors; Molecular orbital calculations; QSPR

Indexed keywords

EID: 33745740037     PISSN: 07370652     EISSN: 15458822     Source Type: Journal    
DOI: 10.1080/07370650500374326     Document Type: Article

References (12)

1. Murray, J. S. and P. Politzer. 1990. Chemistry and Physics of Energetic Materials, S. N. Bulusu (ed.), Kluwer Academic Publisher, Dordrecht, The Netherlands, 157-173.
2. Storm, C. B., J. R. Stine, and J. F. Kramer. 1990. Chemistry and Physics of Energetic Materials, S. N. Bulusu (ed.), Kluwer Academic Publisher, Dordrecht, The Netherlands, 605-639.
3. Melius, Carl F. 1990. Chemistry and Physics of Energetic Materials, S. N. Bulusu (ed.), Kluwer Academic Publisher, Dordrecht, The Netherlands, 21-49.
4. Skare, Danko, and Suceska Muhamed. 1998. Croatia Chemica ACTA, 71: 765-776.
5. Kamlet, M. J. and H. G. Adolph. 1979. Propellants and Explosives, 4: 30-34.
6. Politzer, P. and J. S. Murray. 1996. Journal of Molecular Structure, 376: 419-424.
7. Saraf, S. R., W. J. Rogers, and M. S. Mannan. 2003. Journal of Hazardous Materials, A98: 15-29.
8. Murray, J. S., P. Lane, and P. Politzer. 1995. Molecular Physics, 85: 1-8.
9. Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, et al. 1998. Gaussian 98, revision A.9, Pittsburgh: Gaussian Inc.
10. Stewart, J. J. P. 1989. Journal of Computational Chemistry, 10(2): 209-220.
11. CherriOffice Ultra. 2004. Version 8.0, www.cambridgesoft.com.
12. Karelson, M. 2000. Molecular descriptors in QSAR/QSPR. New York: John Wiley & Sons.