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On the basis of the earlier methodology developed for generation of thermal decomposition mechanisms for organic compounds, computer simulation of trans-1,4,5,8-tetranitrodecahydro-pyrazino[2,3-b]pyrazine (TNAD) degradation is performed. The probable pathways of this decomposition are examined. The activation energies of reactions at the initial step of TNAD degradation are calculated using the B3LYP/6-31G* level of the density functional theory. The results are compared with the experimental data. The preferable pathway of TNAD thermal decomposition is revealed.
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Rocznik
Tom
Strony
77--85
Opis fizyczny
Bibliogr. 13 poz.
Twórcy
Bibliografia
- [1] Manelis G.B., Nazin G.M., Rubtsov Yu.I., Strunin V.A., Termicheskoe razlozhenie i gorenie vzryvchatykh veshchestv i porokhov (in Russian), [Thermal Decomposition and Combustion of Explosives and Powders], Nauka, Moscow 1996, p. 223.
- [2] Prabhakaran K.V., Bhide N.M., Kurian E. M., Thermochim. Acta, 1995, 249-258.
- [3] Dong H., Hu R., Pu Y., Zhan X., Thermograms of Energetic Materials, Natl. Def. Ind. Press, Beijing 2002, 153-154.
- [4] Rongzu H., Zheongouan Y., Yanjun L., Thermochim. Acta, 1988, 23, 135-151.
- [5] Burov Y.M., Kucherova I.S., Thermal Decomposition of the trans-1,4,5,8-Tetranitro-1,4,5,8-tatraazadecalin, Proc. 9th Seminar ”New Trends in Research of Energetic Materials”, Pardubice, Czech Republic, 2006, pp. 526-528.
- [6] Korolev V.L., Petukhova T.V., Pivina T.S., Porollo A.A., Sheremetev A.B., Suponitsky К.Yu., Ivshin V.P., Thermal decomposition mechanisms of nitro-1,2,4-triazols: a theoretical study, Russian Chemical Bulletin, Int. Ed., 2006, 55(8),1388-1410.
- [7] Koch W., Holthausen M.C., A Chemist’s Guide to Density Functional Theory, Wiley-VCH, Weinheim 2001, p. 300.
- [8] Clark T., A Handbook of Computational Chemistry, J. Wiley and Sons, New York 1985, p. 383.
- [9] Software «Gaussian-98» supported by Computer Centre of Chemical Investigations, Russian Academy of Sciences.
- [10] Burov Y.M., Nazin G.M., The Infuence of Structure to Decomposition Rate of the Secondary Nitro Amines in Gas Phase, J. Kinetics and Catalysis (in Russian), 1982, 23, 12-17.
- [11] Bulusu S., Weinstein D.I., Autera J.R., Velicky R.W., Deuterium Kinetic Isotope Effect in the Thermal Decomposition of 1,3,5-Trinitro-1,3,5-triazacyclohexane and 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane: Its Use as an Experimental Probe for Their Shock-Induced Chemistry, J. Phys. Chem., 1986, 90, 4121-4126.
- [12] Zhao X., Hintsa E.J., Lee Yu.T., Infrared Multiphoton Dissociation of RDX in a Molecular Beam, J. Chem. Phys., 1988, 88, 801-810.
- [13] Rauch F.C., Fanelli A.J., The Thermal Decomposition Kinetics of Hexahydro-1,3,5-trinitro-s-triazine above the Melting Point: Evidence for Both a Gas and Liquid Phase Decomposition, J. Phys. Chem., 1969, 73, 1604-1608.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BAT1-0035-0059