Interaction of EDNA With Proton-A DFT Treatment

  • Lemi Türker Middle East Technical University
Keywords: EDNA, Haleite, Explosives, Proton, Nitramine, DFT

Abstract

A composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule production occurs by the interaction of proton and a methylenic hydrogen of EDNA resulting a carbocation formation on the explosive molecule. The remnant of the nitramine molecule is stabilized partly by the nearby nitro oxygen atoms through space. The calculated IR and UV- VIS spectra of the species were obtained and discussed.

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References

Meyer R, Köhler J, Homburg A, Explosives. Weinheim, Wiley-VCH, 2002.

Military Explosives, TM 9-1300-214. Headquarters of the Army,washington, DC, Sep 25,1990.

Wijethunga T.K, Aakeroy C.B, Desper J, Crystal engineering of energetic materials: Co-crystals of ethylenedinitramine (EDNA), 49th Midwest Regional Meeting of the American Chemical Society, Columbia, MO, United States, November 12-15 (2014), MWRM-333.

Jones M.M, Jackson H.J, Heat sensitization of explosives, Explosivstoffe, 7, (1959) 177- 83.

Tavernier P, Thermochemical data relative to the constituents of propellants, Memorialdes Poudres, 38 (1956) 301-36.

Tomlinson W.R., Jr, Decomposition of Haleite (ethylenedinitramine), Journal of Organic Chemistry, 17 (1952) 648-68.

McCrone W.C, Crystallographic data. Ethylenedinitramine (Haleite, Edna), Anal.Chem., 24 (1952) 421-2.

Aakeröy C.B., Wijethunga T.K , Desper J, Crystal engineering of energetic materials:Co‐crystals of ethylenedinitramine (EDNA) with modified performance and improved chemical stability, Chemistry- A European Journal. 21(31) (2015) 10921-10921.

Khaled H.A, Zeman S, Elbeih A, Synthesis, performance, and thermal behavior of a novel insensitive EDNA/DAT cocrystal, Zeitschrift für Anorganische und AllgemeineChemie, 644(8-9) (2018). DOI 10.1002/zaac.201800041.

Spaeth C.P, Winning C.H, Ethylene dinitramine pellets, (1950), US 767665 19500000.

Bruckman H.J., Jr. , Guillet J. E, Theoretical calculations of hot-spot initiation in Explosives, Canadian Journal of Chemistry, 46 (1968) 3221-3228.

Williams J.E, Metcalfe H.C, Trinclein F.E, Lefler R.W, Modern Physics. Holt-Rinehart-Wiston, New York, 1968.

Ohanian H.C, Physics. Norton, NY, 1989.

Sears R, Zemansky W, University Physics, part 2. Addison-Wesley, Reading, 1963.

Friedlander G, Kennedy J.W, Miller J.M, Nuclear and Radiochemistry. Wiley-Toppan, Tokyo, 1964.

Beiser A, Concepts of Modern Physics. McGraw-Hill-Kogakusha, Tokyo, 1967.

Stewart, J.J.P, Optimization of parameters for semiempirical methods I. Method, J. Comput. Chem.,10 (1989) 209-220.

Stewart, J.J.P, Optimization of parameters for semi empirical methods II. Application, J. Comput. Chem., 10 (1989) 221-264.

Leach A.R, Molecular Modeling. Essex , Longman, 1997.

Fletcher P, Practical Methods of Optimization. New York ,Wiley, 1990.

Kohn W, Sham L, Self-consistent equations including exchange and correlation effects, J Phys Rev., 140 (1965) 1133-1138.

Parr R.G, Yang W, Density Functional Theory of Atoms and Molecules. London, Oxford University Press, 1989.

Minenkov Y, Singstad A, Occhipinti G and Jensen V.R, The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase, Dalton Trans., 41(18) (2012) 5526-41. doi: 10.1039/c2dt12232d. Epub 2012 Mar 20.

Kozuch S. and Martin J.M.L, Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory, J. Chem. Theory Comput., 34 (2013) 2327-2344.

Becke A.D, Density-functional exchange-energy approximation with correct asymptotic Behavior, Phys Rev A., 38 (1988) 3098-3100.

Vosko S.H, Vilk L, Nusair M, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can J Phys., 58 (1980)1200-1211.

Lee C, Yang W, Parr R.G, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys Rev B., 37 (1988) 785-789.

SPARTAN 06, Wavefunction Inc., Irvine CA, USA, 2006.

Harway B.G, Introduction to Nuclear Physics and Chemistry. Englewood Cliffs, New

Jersey, Prentice-Hall, 1969.

Published
2018-12-30
How to Cite
Türker, L. (2018). Interaction of EDNA With Proton-A DFT Treatment. To Chemistry Journal, 1(3), 340-353. Retrieved from http://purkh.com/index.php/tochem/article/view/206
Section
Research Articles