Computational Studies on Nitro Derivatives of 1-Hydroxy-1,2,4-triazole

Journal of Energetic Materials

Volumn 30, Issue 3, 2012, Pages 265-281

  Singh, Hariji ^a   Mukherjee, Uttama ^a   Saini, Ravi Shankar ^a  

^a D D U GORAKHPUR UNIVERSITY   (India)

Author keywords

1 hydroxy 1,2,4 triazoles; detonation velocity; DFT(B3LYP) 6 311G(d,p); heat of detonation; high energy density material; Kamlet Jacobs method

Indexed keywords

EID: 84858258075     PISSN: 07370652     EISSN: 15458822     Source Type: Journal    
DOI: 10.1080/07370652.2011.585215     Document Type: Article

References (25)

1. Agrawal, J. P. 2010. High Energy Materials: Propellants, Explosives and Pyrotechnics. Weinheim, Germany: Wiley-VCH Verlag GmbH.
2. Lee, K. Y., L. B. Chapman, and M. D. Cobrun. 1987. 3-Nitro-1,2,4-triazole-5-one, a less sensitive explosive. Journal of Energetic Materials, 5: 27-33.
3. Lin, L. Y., G. X. Dong, J. X. Hai, J. G. Fu, and X. H. Ming. 2005. Structure and properties of 1,2,3-triazoles and 1,2,4-triazoles. Chinese Journal of Structural Chemistry, 25: 582 - 588.
4. Baus, U. and W. Reuther. 1991. 1-Hydroxy-1,2,4-triazoles. U.S. Patent #5,049,678.
5. Keshavarz, M. H. 2005. A simple approach for determining detonation velocity of high explosive at any loading density. Journal of Hazardous Materials, 121: 31 - 36.
6. Keshavarz, M. H. 2007. A simple theoretical prediction of detonation velocities of non-ideal explosives only from elemental composition. In P. B. Warey (ed.), New Research on Hazardous Materials, New York: Nova Science Publishers.
7. Politzer, P., J. Martinez, J. S. Murray, M. C. Concha, and A. Toro-Labbe. 2009. An electrostatic interaction correction for improved crystal density prediction. Molecular Physics, 107: 2095 - 2101.
8. Politzer, P., P. Lane, and J. S. Murray. 2011. Computational characterization of a potential energetic compound: 1,3,5,7-Tetranitro-2,4,6,8-tetraazacubane. Central European Journal of Energetic Materials, 8 (1): 39 - 52.
9. Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M.W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople. 2004. Gaussian 03, Rev. C.02. Wallingford, CT: Gaussian, Inc.
10. Becke, A. D.1993. Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98: 5648-5652.
11. Lee, C., W. Yang, and R. G. Parr. 1988. Development of the Colle-Salvetti Correlation Energy formula into a functional of the electron density. Physical Review B, 37: 785 - 789.
12. Foresman, J. B. and A. Frisch. 1996. Exploring Chemistry with Electronic Structure Methods, 2nd ed. Wallingford, CT: Gaussian, Inc.
13. Goh, E. M., S. G. Cho, and J. K. Kim. 2001. Holographic QSAR models for estimating densities of energetic materials. Bulletin of the Korean Chemical Society, 22: 775 - 778.
14. Rice, B. M., J. J. Hare, and E. F.C. Byrd. 2007. Accurate predictions of crystal densities using quantum chemical molecular volumes. The Journal of Physical Chemistry A, 111: 10874 - 10879.
15. Bulat, F. A., A. Toro-Labbe, T. Brinck, J. S. Murray, and P. Politzer. 2010. Quantitative analysis of molecular surface areas, volumes, electrostatic potentials and average local ionization energies. Journal of Molecular Modeling, 16: 1679 - 1691.
16. NIST Chemistry Web Book. Available at http://webbook.nist.gov/chemistry/(Accessed October 10, 2010).
17. Zhou, Y., X. Long, and Y. Shu. 2010. Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds. Journal of Molecular Modeling, 16: 1021 - 1027.
18. Wagman, D. D., W. H. Evans, V. B. Parker, R. H. Schum, I. Halow, K. L. Churney, and R. L. Nuttall. 1982. The NBS Tables of Chemical Thermodynamic Properties. NSRDS: U.S. Government Printing Office, Washington DC. The Journal of Physical and Chemical Reference Data, Suppl 2: 2 - 15.
19. Byrd, E. F. C. and B. M. Rice. 2006. Improved prediction of heats of formation of energetic materials using quantum mechanical calculations. The Journal of Physical Chemistry A, 110: 1005 - 1013.
20. Available at http://en.wikipedia.org/w/index.php?title=Oxygen_balance&oldid=335511179 (Accessed October 10, 2010).
21. Hurley, C., V. Petr, and S. Liu. 1996. Properties of alternative fueled ammonium nitrate explosive. In (ed.), P. Cooper. Explosives Enginering, New York: Wiley-VCH.
22. Frisch, A., A. B. Nielsen, and A. J. Holder. 2000. GaussView User's Manual. Wallingford, CT: Gaussian, Inc.
23. Wei, T., W. Zhu, X. Zhang, Y. F. Li, and H. Xiao. 2009. Molecular design of 1,2,4,5-tetrazine-based high-energy density materials. The Journal of Physical Chemistry, 113: 9404-9412.
24. Keshavarz, M. H. and H. R. Pouretedal. 2004. An empirical method for predicting detonation pressure of CHNOFCl explosives. Thermochimica Acta, 414: 203 - 208.
25. Keshavarz, M. H. 2007. Predicting heats of detonation of explosives via specified detonation products and elemental composition. Indian Journal of Engineering & Materials Science, 14: 324 - 330.