About this Journal Submit a Manuscript Table of Contents
Advances in Physical Chemistry
Volume 2012 (2012), Article ID 175146, 7 pages
http://dx.doi.org/10.1155/2012/175146
Research Article

A Theoretical Investigation of the Ring Strain Energy, Destabilization Energy, and Heat of Formation of CL-20

Department of Chemistry and Biochemistry, University of Northern Iowa, Cedar Falls, IA 50614, USA

Received 10 April 2012; Accepted 13 August 2012

Academic Editor: Dennis Salahub

Copyright © 2012 John A. Bumpus. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. A. T. Nielsen, “Caged polynitramine compound,” Chemical Abstracts, vol. 128, article 36971t, 1998, U. S. Department of Navy, U. S. Patent Office Application Case No. 70631, June 1987, U. S. Patent Application No. 253, 106, September 1988, U. S. Patent No. 5, 693, 794 (CI 540-554, C07D259/00, December 1997.
  2. A. T. Nielsen, A. P. Chafin, S. L. Christian et al., “Synthesis of polyazapolycyclic caged polynitramines,” Tetrahedron, vol. 54, no. 39, pp. 11793–11812, 1998. View at Publisher · View at Google Scholar · View at Scopus
  3. M. Geetha, U. R. Nair, D. B. Sarwade, G. M. Gore, S. N. Asthana, and H. Singh, “Studies on CL-20: the most powerful high energy material,” Journal of Thermal Analysis and Calorimetry, vol. 73, no. 3, pp. 913–922, 2003. View at Publisher · View at Google Scholar · View at Scopus
  4. V. D. Ghule, P. M. Jadhav, R. S. Patil, S. Radhakrishnan, and T. Soman, “Quantum-chemical studies on hexaazaisowurtzitanes,” Journal of Physical Chemistry A, vol. 114, no. 1, pp. 498–503, 2010. View at Publisher · View at Google Scholar · View at Scopus
  5. R. L. Simpson, P. A. Urtiew, D. L. Ornellas, G. L. Moody, K. J. Scribner, and D. M. Hoffman, “CL-20 performance exceeds that of HMX and its sensitivity is moderate,” Propellants, Explosives, Pyrotechnics, vol. 22, no. 5, pp. 249–255, 1997. View at Scopus
  6. D. Mueller, “New gun propellant with CL-20,” Propellants, Explosives, Pyrotechnics, vol. 24, no. 3, pp. 176–181, 1999. View at Scopus
  7. M.-X. Zhang, P. E. Eaton, and R. Gilardi, “Hepta- and octanitrocubanes,” Angewandte Chemie International Edition, vol. 39, pp. 401–404, 2000.
  8. J. Zhang and H. Xiao, “Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanism of octanitrocubane,” Journal of Chemical Physics, vol. 116, no. 24, pp. 10674–10683, 2002. View at Publisher · View at Google Scholar · View at Scopus
  9. A. M. Astakhov, R. S. Stepanov, and A. Y. Babushkin, “On the detonation parameters of octanitrocubane,” Combustion, Explosion and Shock Waves, vol. 34, no. 1, pp. 85–87, 1998. View at Scopus
  10. P. E. Eaton, M.-X. Zhang, R. Gilardi, N. Gelber, S. Iyer, and R. Surapaneni, “Octanitrocubane: a new nitrocarbon,” Propellants, Explosives, Pyrotechnics, vol. 27, pp. 1–6, 2000.
  11. U. R. Nair, R. Sivabalan, G. M. Gore, M. Geetha, S. N. Asthana, and H. Singh, “Hexanitrohexaazaisowurtzitane (CL-20) and CL-20-based formulations,” Combustion, Explosion and Shock Waves, vol. 41, no. 2, pp. 121–132, 2005. View at Publisher · View at Google Scholar · View at Scopus
  12. P. E. Eaton, R. L. Gilardi, and M.-X. Zhang, “Polynitrocubanes: advanced high-density, high-energy materials,” Advanced Materials, vol. 12, no. 15, pp. 1143–1148, 2000.
  13. National Research Council of the National Academies, Advanced Energetic Materials, Committee on Advanced Energetic Materials and Manufacturing Technologies, Board on Manufacturing and Engineering Design, Division on Engineering and Physical Sciences, The National Academies Press, Washington, DC, USA, 2004.
  14. G. Zhou, J. Wang, W. D. He, N. B. Wong, A. Tian, and W. K. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” Journal of Molecular Structure, vol. 589-590, pp. 273–280, 2002. View at Publisher · View at Google Scholar · View at Scopus
  15. W. S. Ohlinger, P. E. Klunzinger, B. J. Deppmeier, and W. J. Hehre, “Efficient calculation of heats of formation,” Journal of Physical Chemistry A, vol. 113, no. 10, pp. 2165–2175, 2009. View at Publisher · View at Google Scholar · View at Scopus
  16. S. W. Benson, F. R. Cruickshank, D. M. Golden et al., “Additivity rules for the estimation of thermochemical properties,” Chemical Reviews, vol. 69, no. 3, pp. 279–324, 1969. View at Scopus
  17. S. W. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, John Wiley & Sons, New York, NY, USA, 2nd edition, 1976.
  18. G. Leroy, “The theoretical approach to some chemical problems,” Advances in Quantum Chemistry, vol. 17, no. C, pp. 1–95, 1985. View at Publisher · View at Google Scholar · View at Scopus
  19. CHETAH- ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation—CHETAH Version 8. 0, http://www.normas.com/ASTM/COMPs/CHETAH-9-0.html.
  20. R. A. Pesce-Rodriguez, R. A. Fifer, K. L. McNesby et al., “Thermal decomposition of HNIW-based formulations,” Technical Report BRL-TR-3402, AD-A255 613, 1991, http://oai.dtic.mil/oai/oai?verb=getRecord&metadataPrefix=html&identifier=ADA255613.
  21. M. F. Foltz, C. L. Coon, F. Garcia, and A. L. Nichols III, “Thermal stability of the polymorphs of hexanitrohexaazaisowurtzitane, Part I,” Propellants, Explosives, Pyrotechnics, vol. 19, no. 1, pp. 19–25, 1994. View at Scopus
  22. M. F. Foltz, “Thermal stability of E-hexanitrohexaazaisowurtzitane in an Estane formulation,” Propellants, Explosives, Pyrotechnics, vol. 19, no. 2, pp. 63–69, 1994. View at Scopus
  23. M. F. Foltz, C. L. Coon, F. Garcia, and A. L. Nichols III, “Thermal stability of the polymorphs of hexanitrohexaazaisowurtzitane, Part II,” Propellants, Explosives, Pyrotechnics, vol. 19, no. 3, pp. 133–144, 1994. View at Scopus
  24. N. B. Bolotina, M. J. Hardie, R. L. Speer Jr., and A. A. Pinkerton, “Energetic materials: variable-temperature crystal structures of γ- and ε-HNIW polymorphs,” Journal of Applied Crystallography, vol. 37, no. 5, pp. 808–814, 2004. View at Publisher · View at Google Scholar · View at Scopus
  25. J. Li and T. B. Brill, “Kinetics of solid polymorphic phase transitions of CL-20,” Propellants, Explosives, Pyrotechnics, vol. 32, no. 4, pp. 326–330, 2007. View at Publisher · View at Google Scholar · View at Scopus
  26. T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “Pressure/temperature phase diagram of hexanitrohexaazaisowurtzitane,” Journal of Physical Chemistry, vol. 97, no. 9, pp. 1993–1997, 1993. View at Scopus
  27. S. Zeman and M. Krupka, “New aspects of impact reactivity of polynitro compounds, Part III. Impact sensitivity as a function of the imtermolecular interactions,” Propellants, Explosives, Pyrotechnics, vol. 28, no. 6, pp. 301–307, 2003. View at Publisher · View at Google Scholar · View at Scopus
  28. X. W. Fan, X. H. Ju, Q. Y. Xia, and H. M. Xiao, “Strain energies of cubane derivatives with different substituent groups,” Journal of Hazardous Materials, vol. 151, no. 1, pp. 255–260, 2008. View at Publisher · View at Google Scholar · View at Scopus