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Abstrakty
Each one of the 2,6-bis(2,4,6-trinitrophenylamino)-3,5-dinitropyridine (PYX) and 2,4,6-tris(3-methyl-2,4,6-trinitrophenylamino)-1 ,3,5-triazine (TMPM) molecules contains two potential centres of primary fission in its initiation. This fission should be accomplished by migration of the y-hydrogen atom to the oxygen atom of the ortho-nitro group ("trinitrotoluene mechanism"). The morę probable pathways of initiation of the named molecules are estimated from considerations involving the several relationships: (1) between impact sensitivity and the 13C NMR chemical shifts of some polynitro arenas; (2) between Mulliken charges on nitrogen atoms of the primarily reacting nitro group and onsets of thermal decompositions from differential thermal analyses of the said compounds; and, (3) with computations obtained using the DFT-B3LYP/3-21g methods in the GAUSSIAN 98/03 program.
Rocznik
Tom
Strony
47--54
Opis fizyczny
Bibliogr. 15 poz.
Twórcy
autor
- Institute of Energetic Materials University of Pardubice CZ-532 10 Pardubice, Czech Republic
autor
- Institute of Chemical Materials CAEP p o. Box 919-301, Mianyang Sichuan 621900, P R. China
autor
- Institute of Chemical Materials CAEP p o. Box 919-301, Mianyang Sichuan 621900, P R. China
Bibliografia
- [1] Zeman S., A Study of Chemical Micro-Mechanisms of Initiation of Organie Polynitro Compounds, in: P. Politzer & l Murray (Eds.), Energetic Materiais, Part II, Elsevier B. v., Amsterdam 2003, p. 25.
- [2] Zeman S., The Relationship between Differential Thermal Analysis Data and the Detonation Characteristics of Polynitroaromatic Compounds, Thermochim. Acta, 1980,41,199.
- [3] Zeman S., The relationship between the Arrhenius Parameters of the Low-Temperature hermolysis and the 13C and 15N NMR Chemical Shifts of the Nitramines, ibid., 1992,202, 191.
- [4] Zeman S., Analysis and Predictions of the Arrhenius Parameters of Low-Temperature Thermolysis of Nitramines by Means of the 15N NMR Spectroscopy, ibid., 1999,333, 121.
- [5] Zeman S., New Aspects of the Impact Reactivity of Nitramines, Propellants, Explos., Pyrotech., 2000, 25, 66.
- [6] Zeman S., Relationship between Detonation Characteristics and I5N NMR Chemical Shifts ofNitramines, 1. Energet. Mater., 1999, 17,305.
- [7] Zeman S., Zeman v., Kamensky Z., Relationship between the Electric Spark Sensitivity and the NMR Chemical Shifts of some Organie Polynitro Compounds, Proc. 28th Int. Annual Conf. ICT, Karlsruhe, 1997, p. 66/1.
- [8] Zeman S., Friedl Z., Relationship between Electronic Charges at Nitrogen Atoms of Nitro Groups and Thermal Reactivity of Nitramines, J. Thermal Anal. Calorim., 2004,77,217.
- [9] Zeman S., Huczala R., Friedl Z., The Study of Chemical Micromechanism Governing Detonation Initiation of some m-Dinitrobenzopolyazaarenes, J. Energ. Mater., 2002, 20, 53.
- [10] Zeman S., Friedl Z., Relationship between Electronic Charges at Nitrogen Atoms of Nitro Groups and Onsets of Thermal Decomposition of Polynitro Arenes, Centr. Europ. J. Energ. Mater., 2004,1,3.
- [11] Frisch M. J, Trucks G. w., Schlegel H. B. et. al., Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
- [12] Eyring H., TheActivated Complex in Chemical Reactions, J. Chem. Phys., 1935, 3,107.
- [13] Matveev V. G, Dubikhin V. v., Nazin G. M., Soglasovanyi mekhanism razlozheniya aromaticheskikh nitrosoedinii v gazovoy Jaze (Thermolysis Mechanism of the Aromatic Nitrocompounds in the Gas Phase), Izv. Akad. Nauk SSSR, Ser. Khim., 1978,474.
- [14] Bulusu S., Weinstein D. L, Autera J. R., Anderson D. A., Velicky R. w., Deuterium Kinetic Isotope Effect, An Experimental Probe for the Molecular Processes Governing the lnitiation of RDX, HMX and TNT, Proc. 8th Int. Symp. on Detonation, Albuquerque, NM, July 1985.
- [15] Varga R., Zeman S., Unpublished results, Univ. Pardubice, Jan. 2005.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BAT1-0036-0073