Insensitive Nitrogen-Rich Energetic Compounds Based on the 5,5′-Dinitro-3,3′-bi-1,2,4-triazol-2-ide Anion
作者： Alexander A. Dippold , Thomas M. Klapötke , Nils Winter
关键词:
摘要: In this contribution the improvements achieved in synthesis of thermally stable energetic heterocycle 5,5′-dinitro-2H,2′H-3,3′-bi-1,2,4-triazole (DNBT) are described. The main goal was at least equally but more powerful compounds based on DNBT2– anion combination with nitrogen-rich cations. A complete structural and spectroscopic characterization, including IR, Raman, multinuclear NMR analyses uncharged compound is presented. addition, X-ray crystallographic measurements DNBT revealed a very high density 1.903 g cm–3. To increase both performance stability, highly salts formed from ammonium, hydroxyammonium, hydrazinium, guanidinium, aminoguanidinium triaminoguanidinium cations were prepared fully characterized by vibrational spectroscopy, DSC, diffraction measurements. standard enthalpies formation calculated for selected CBS-4M level theory detonation parameters using EXPLO5.5 program. impact as well friction sensitivities sensitivity against electrostatic discharge determined.
sci-hub.se 参考文章(32)
T. M. Klapötke, A. A. Dippold, M. Feller, 5,5'-Dinitrimino-3,3'-methylene-1H-1,2,4-bistriazole - a Metal Free Primary Explosive Combining Excellent Thermal Stability and High Performance Central European Journal of Energetic Materials. ,vol. 8, pp. 261- 278 ,(2011)
Edward F. C. Byrd, Betsy M. Rice, Improved prediction of heats of formation of energetic materials using quantum mechanical calculations. Journal of Physical Chemistry A. ,vol. 110, pp. 1005- 1013 ,(2006) , 10.1021/JP0536192
DARREN L. NAUD, MICHAEL A. HISKEY, HERBERT H. HARRY, Synthesis and Explosive Properties of 5,5′-Dinitro-3,3′-azo-1 H -1,2,4-triazole (DNAT) Journal of Energetic Materials. ,vol. 21, pp. 57- 62 ,(2003) , 10.1080/07370650305584
P. Jiménez, M.V. Roux, C. Turrión, Thermochemical properties of N-heterocyclic compounds II. Enthalpies of combustion, vapour pressures, enthalpies of sublimation, and enthalpies of formation of 1,2,4-triazole and benzotriazole The Journal of Chemical Thermodynamics. ,vol. 21, pp. 759- 764 ,(1989) , 10.1016/0021-9614(89)90060-8
J. A. Montgomery, M. J. Frisch, J. W. Ochterski, G. A. Petersson, A complete basis set model chemistry. VII. Use of the minimum population localization method Journal of Chemical Physics. ,vol. 112, pp. 6532- 6542 ,(2000) , 10.1063/1.481224
Joseph W. Ochterski, G. A. Petersson, J. A. Montgomery, A complete basis set model chemistry. V. Extensions to six or more heavy atoms Journal of Chemical Physics. ,vol. 104, pp. 2598- 2619 ,(1996) , 10.1063/1.470985
Thomas M. Klapötke, Carles Miró Sabaté, Bistetrazoles: Nitrogen-Rich, High-Performing, Insensitive Energetic Compounds Chemistry of Materials. ,vol. 20, pp. 3629- 3637 ,(2008) , 10.1021/CM703657K
Betsy M Rice, Sharmila V Pai, Jennifer Hare, Predicting heats of formation of energetic materials using quantum mechanical calculations Combustion and Flame. ,vol. 118, pp. 445- 458 ,(1999) , 10.1016/S0010-2180(99)00008-5
Frederick Trouton, IV. On molecular latent heat Philosophical Magazine Series 1. ,vol. 18, pp. 54- 57 ,(1884) , 10.1080/14786448408627563
Betsy M. Rice, Jennifer J. Hare, A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules Journal of Physical Chemistry A. ,vol. 106, pp. 1770- 1783 ,(2002) , 10.1021/JP012602Q