93
Views
1
CrossRef citations to date
0
Altmetric
Original Articles

Structures and energies of isomers of 1-nitroso-3-nitro-1,2,4-triazol-5-one-2-oxide

&
Pages 734-740 | Received 20 Oct 2012, Accepted 22 Dec 2012, Published online: 14 Mar 2013

REFERENCES

  • L.Larina and L.Lopyrev, Nitroazoles: Synthesis, Structure and Applications, Springer, New York, 2009.
  • T.M.Klapotke, High Energy Density Materials, Springer, Berlin, 2007.
  • P.Ravi and S.P.Tewari, Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides, Struct. Chem.23 (2012), pp. 1953–1970.
  • P.Ravi, G.M.Gore, S.P.Tewari, and A.K.Sikder, Theoretical studies on amino and methyl substituted trinitrodiazoles, J. Energ. Mater.29 (2011), pp. 209–227.
  • Materials Studio 4.1, Accelrys Inc., San Diego, CA, 2004.
  • M.J.Kamlet and S.J.Jacobs, Chemistry of detonations. I. A simple method for the calculating detonation properties of CHNO explosives, J. Chem. Phys.48 (1968), pp. 23–35.
  • F.Fukui, T.Yonezawa, and H.Shingu, A molecular orbital theory of reactivity in aromatic hydrocarbons, J. Chem. Phys.20 (1952), pp. 722–725.
  • M.J.Frisch, G.W.Trucks, H.B.Schlegel, G.E.Scuseria, M.A.Robb, J.R.Cheeseman, A.J.Montgomery, 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.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, 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, Gaussian 03, revision B.04, Gaussian Inc., Pittsburgh, PA, 2003.
  • W.Kohn and L.J.Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev.140 (1965), pp. A1133–A1138.
  • R.G.Parr and W.Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, London, 1989.
  • A.D.Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A38 (1988), pp. 3098–3100.
  • S.H.Vosko, L.Vilk, and M.Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys.58 (1980), pp. 1200–1211.
  • C.Lee, W.Yang, and R.G.Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B37 (1988), pp. 785–789.
  • J.Akhavan, Chemistry of Explosives, The Royal Society of Chemistry, Cambridge, 1998.
  • G.R.Desiraju and T.Steiner, The Weak Hydrogen Bond, Oxford University Press, New York, 1999.
  • Z.A.Akopyan, Y.T.Struchkov, and V.G.Dashevskii, Crystal and molecular structure of hexanitrobenzene, J. Struct. Chem.7(3) (1966), pp. 385–392.
  • D.M.Hoffman, Voids and density distributions in 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) prepared under various conditions, Prop. Explos. Pyrotech.28 (2003), pp. 194–200.
  • P.E.Eaton, R.Gilardi, and M.-X.Zhang, Polynitrocubanes: Advanced high-density, high-energy materials, Adv. Mat.12 (2000), pp. 1143–1148.
  • P.Politzer and J.S.Murray, Some perspectives on estimating detonation properties of CHNO Compounds, Central Eur. J. Energ. Mater.8 (2011), pp. 209–220.
  • B.A.Hess, Jr., and L.J.Schaad, Huckel molecular orbital π resonance energies. The benzonoid hydrocarbons, J. Am. Chem. Soc.93 (1971), pp. 2413–2416.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.