Polyfunctional N-nitramines Structure Differentiation as a Basis for Simulation of Their Decomposition Mechanism

• Autorzy: Petukhova T. V. , Ivshin V. P. , Korolev V. L. , Pivina T. S.
• Języki publikacji: EN

Abstrakty

EN

The structural classification of different chemical classes of N-nitramines has been developed and the differentiation of their types throughout the functional surroundings has been proposed. Basing on it and using up-to-date experimental data on their thermal decomposition mechanisms the set of generators for chemical reactions that are typical during nitramines decomposition process has been elaborated. The original schemes for different types of N-nitramines thermolysis reactions have been designed and the initial stage activation energy of it has been calculated by using the B3LYP/6-31G* level of density functional theory. As the result the most favorable pathways of compounds decomposition have been displayed. The suggested methodology for thermochemical processes simulation can be used for a set of practical problems solution, including the investigations of the mechanisms of decomposition, ignition, combustion, and detonation of energetic materials as well as for "structure-properties relationships" study and for the search of prospect high-energy substances structure.

Słowa kluczowe

EN

N-nitramines; structural differentiation; structure-properties relationship; decomposition mechanism

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2006
• Tom: Vol. 3, nr 4
• Strony: 13--21
• Opis fizyczny: Bibliogr. 14 poz.

Twórcy

autor

Petukhova T. V.

autor

Ivshin V. P.

autor

Korolev V. L.

autor

Pivina T. S.

• Mari State University, Lenin Sq. 1, Yoshkar-Ola 424000, Mari El Republic, RUSSIA,

Bibliografia

• [1] PorolloA. A.,Lushnikov D. E., PivinaT. S., Ivshin V. P., Computer Representation and Generation of Possible Pathways for Thermal Decomposition Reactions of Organic Compounds, J. Mol. Struct. (TEOCHEM), 1997, 391, 117-124.
• [2] Porollo A. A., Lushnikov D. E., Pivina T. S., Ivshin V. P., Zefirov N. S., Computer Simulation of Thermal Decomposition Reactions of Alkyl Nitrates, Russian Chemical Bulletin, 1999,48, 1845-1857.
• [3] Pivina T. S., Porollo A. A., Petukhova T. V, Ivshin V. P., Basic Scheme for ComputerSimulation of Thermal Decomposition Reactions for Energetic Materials, in: Proc. 5th International Symposium on Special Topics in Chemical Propulsion (5-ISICP), Italy, 2000, pp. 343-344.
• [4] Ivshin V. P., Yashukova O. A., Shlyapochnikov V. A., The Characteristic of an Orbitalof Undivided Electron Pair on Amine Nitrogen of N-nitrocompounds and itsInteraction with Vacant Frontier Orbitals of Substitutes in the Terms of Localized MO (in Russian), Izvestiya Akademii Nauk, 1986, 6, 1295-1298.
• [5] Dubovitsky F. I., Korsunsky B. L., Kinetics of Thermal Decompositionof 7V-nitrocompounds (in Russian), Advances of Chemistry, 1981, 50, 1828-1871.
• [6] Manelis G. B., Nazin G. M., Rubtsov Yu. L, Strunin V. A., Thermal Decomposition and Combustion of Explosives and Powders, Nauka, Moscow 1996, p. 223.
• [7] Shu Yu., Korsunsky B. L., Nazin G. M., Thermal Decomposition Mechanism of Nitramines, Advances of Chemistry, 2004, 73, 321-335.
• [8] Graff M., Gotzmer C. JR, McQuistion W. E., Decomposition of Isomeric TV-nitro-JV-fluorobutylamines, J. Org. Chem., 1967,10, 3827-3830.
• [9] Graff M., Gotzmer C. JR, McQuistion W.E., Decomposition of Isomeric W-nitro-JV-fluorobutylamines, J. Chem. Eng. Data, 1969,14(4), 513-514.
• [10] Koch W., Holthausen M. C., A Chemists s Guide to Density Functional Theory, Wiley-VCH, Weinheim 2001, p. 300.
• [11] Clark T., Computational Chemistry (in Russian), Mir, Moscow 1990, p. 383.
• [12] Programme Complex «Gaussian-98» of the Computer Centre for Chemical Investigations, Russian Academy of Sciences.
• [13] Johnson M. A., Truong T. N., High-Level ab Tnitio and Density Functional Theory Evaluation of Combusion Reaction Energetic: NO2 and HONO Elimination from Dimetihylnitramine, J. Phys. Chem., 1999,103, 8840-8846.
• [14] Korsunsky B. L., Dubovitsky F. I., Losenova V. 1., Kinetics of Thermo Decomposition of Af-methyl-N-chlorinemethylnitramine (in Russian), Jurnal Physicheskoy Khimii, 1969,4,1159-1162.