New correlations for predicting impact sensitivities of nitro energetic compounds

Journal of Energetic Materials

Volumn 28, Issue 1, 2010, Pages 45-76

  Lai, W P ^a   Lian, P ^a   Wang, B Z ^a   Ge, Z X ^a  

^a XI'AN MODERN CHEMISTRY RESEARCH INSTITUTE   (China)

Author keywords

Connective positions of groups; Correlations; Impact sensitivity; Nitro energetic compounds

Indexed keywords

EID: 77951488342     PISSN: 07370652     EISSN: 15458822     Source Type: Journal    
DOI: 10.1080/07370650903193281     Document Type: Article

References (30)

1. Rice, B. M. and J. J. Hare. 2002. A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules. Journal of Physical Chemistry A, 106: 1770-1783.
2. Xiao, H. M., Z. Y. Wang, and J. M. Yao. 1985. The theoretical study on sensitivity and stability of polynitro arenas I. Nitro derivatives of aminobenzenes. Acta Chimica Sinica, 43: 14-18.
3. Fan, J. F. and H. M. Xiao. 1996. Theoretical study on pyrolysis and sensitivity of energetic compounds. (2) Nitro derivatives of benzene. Journal of Molecular Structure (Theochem), 365: 225-229.
4. Xiao, H. M., J. F. Fan, and Z. M. Gu. 1998. Theoretical study on pyrolysis and sensitivity of energetic compounds. (3) Nitro derivatives of aminobenzenes. Chemical Physics, 226: 15-24.
5. Fan, J. F., Z. M. Gu, and H. M. Xiao. 1998. Theoretical study on pyrolysis and sensitivity of energetic compounds. Part 4. Nitro derivatives of phenols. Journal of Physical Organic Chemistry, 11: 177-184.
6. Chen, Z. X., H. M. Xiao, and S. L. Yang. 1999. Theoretical investigation on the impact sensitivity of tetrazole derivatives and their metal salts. Chemical Physics, 250: 243-248.
7. Zhao, X. C. and H. M. Xiao. 2000. Impact sensitivity and activation energy of pyrolysis for tetrazole compounds. International Journal of Quantum Chemistry, 79: 350-357.
8. Politzer, P., J. S. Murray, and P. Lane. 1991. A relationship between impact sensitivity and the electrostatic potentials at the midpoints of C NO2 bonds in nitroaromatics. Chemical Physics Letters, 181: 78-82.
9. Politzer, P., L. Abrahmsen, and P. Sjoberg. 1984. Effects of amino and nitro substituents upon the electrostatic potential of an aromatic ring. Journal of the American Chemical Society, 106: 855.
10. Politzer, P., P. R. Laurence, and L. Abrahmsen. 1984. The aromatic C NO2 bonds as a site for nucleophilic attack. Chemical Physics Letters, 111: 75-78.
11. Politzer, P. and J. S. Murray. 1996. Relationships between dissociation energies and electrostatic potentials of C NO2 bonds: Applications to impact sensitivities. Journal of Molecular Structure (Theochem), 376: 419-424.
12. Politzer, P. and P. Lane. 1996. Comparison of density functional calculations of C NO2, N NO2 and C NF2 dissociation energies. Journal of Molecular Structure (Theochem), 388: 51-55.
13. Zhang, C. Y., Y. J. Shu, Y. G. Huang, and X. F. Wang. 2005. Theoretical investigation of the relationship between impact sensitivity and the charges of the nitro group in nitro compounds. Journal of Energetic Materials, 23: 107-119.
14. Zhang, C. Y., Y. J. Shu, and Y. G. Huang. 2005. Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds. Journal of Physical Chemistry B, 109: 8978-8982.
15. Zhang, C. Y., Y. J. Shu, and X. F. Wang. 2005. A new method to evaluate the stability of the covalent compound: By the charges on the common atom or group. Journal of Physical Chemistry A, 109: 6592-6596.
16. Song, X. S., X. L. Cheng, X. D. Yang, and B. He. 2006. Relationship between the bond dissociation energies and impact sensitivities of some nitro-explosives. Propellants, Explosives, Pyrotechnics, 3: 306-310.
17. Badders, N. R., C. Wei, A. A. Aldeeb, W. J. Rogers, and M. S. Mannan. 2006. Predicting the impact sensitivities of polynitro compounds using quantum chemical descriptors. Journal of Energetic Materials, 24: 17-33.
18. Rice, B. M., B. F. C. Byrd, and W. D. Mattson. 2007. Computational Aspects of Nitrogen-Rich HEDMs. Structure and Bonding, 125: 153-194.
19. Cho, S. G., T. K. No, E. M. Goh, J. K. Kim, J. H. Shin, Y. D. Joo, and S. Seong. 2005. Optimization of neural networks architecture for impact sensitivity of energetic molecular. Bulletin of the Korean Chemical Society, 26: 399-408.
20. Keshavarz, M. H. and M. Jaafari. 2006. Investigation of the various structure parameters for predicting impact sensitivity of energetic molecules via artificial neural network. Propellants, Explosives, Pyrotechnics, 31: 216-225.
21. Nefati, H., B. Diawara, and J. J. Legendre. 1993. Predicting the impact sensitivity of explosive molecules using neuromimetic networks. SAR and QSAR in Environmental Research,1: 131-136.
22. Kamlet, M. J. 1960. Sensitivity Relationships. Paper presented at the 3rd Symposium (International) on Detonation, Sept. 26-28, 1960, Princeton, NJ.
23. Kamlet, M. J. 1976. The Relationship of Impact Sensitivity with Structure of Organic High Explosives: I. Polynitroaliphatic Explosives. Paper presented at the 6th symposium (International) on Detonation, Aug. 24-27, 1976, Coronado, CA.
24. Kamlet, M. J. and H. G. Adolph. 1979. The relationship of impact sensitivity with structure of organic high explosives. Part II. Polynitroaromatic explosives. Propellants, Explosives, Pyrotechnics, 4: 30-34.
25. Keshavarz, M. H. and H. R. Pouretedal. 2005. Simple empirical method for prediction of impact sensitivity of selected class of explosives. Journal of Hazardous Materials, 124: 27-33.
26. Keshavarz, M. H., H. R. Pouretedal, and A. Semnani. 2007. Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules. Journal of Hazardous Materials, 141: 803-807.
27. Wilson, W. S., D. E. Bliss, S. L. Christian, and D. J. Knight. 1990. Explosive Properties of Polynitro aromatics. Naval Weapons Center Technical Report NWC TP 7073.
28. Adolph, H. G., J. R. Holden, and D. A. Chicra. 1981. Relationships between the Impact Sensitivity of High Energy Compounds and Same Molecular Properties Which Determine Their Performance. NSWC TR 80-495.
29. Kamlet, M. J. and H. G. Adolph. 1981. Some Comments Regarding the Sensitivities, Thermal Stabilities, and Explosive Performance Characteristics of Fluorodinitromethyl Compounds. 7th symposium (International) on Detonation, Washington, DC: Office of Naval Research.
30. Storm, C. B., J. R. Stine, and J. F. Kramer. 1990. Chemistry and Physics of Energetic Materials, Dordrecht, The Netherlands: Kluwer Academic Publishers.