Computational studies on tetrazole derivatives as potential high energy materials
作者： Vikas D. Ghule , S. Radhakrishnan , Pandurang M. Jadhav
DOI: 10.1007/S11224-011-9755-6
关键词:
摘要: The tetrazole is an important functionality of the most energetic materials due to 80% nitrogen content, stability, and high enthalpy formation. present structure–property relationship study focuses on optimized geometries derivatives obtained from density functional theory (DFT) calculations at B3LYP/6-31G* levels. heat formation (HOF) have been calculated by designing appropriate isodesmic reactions. increase in nitro groups azole rings shows remarkable HOF. Density has predicted using CVFF force field. Increase group increases density. Detonation properties designed compounds were evaluated Kamlet–Jacobs equation based densities HOFs. Designed show detonation velocity (D) over 8 km/s pressure (P) about 32 GPa. Thermal stability was via bond dissociation energies (BDE) weakest C–NO2 level. Charge used assess sensitivity correlation. Overall, implies that this series are found be stable expected novel candidates energy (HEMs).
springer.com
sci-hub.se 参考文章(58)
R. Ditchfield, W. J. Hehre, J. A. Pople, Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules The Journal of Chemical Physics. ,vol. 54, pp. 724- 728 ,(1971) , 10.1063/1.1674902
Thomas M. Klapötke, Peter Mayer, Axel Schulz, Jan J. Weigand, 1,5-Diamino-4-methyltetrazolium dinitramide Journal of the American Chemical Society. ,vol. 127, pp. 2032- 2033 ,(2005) , 10.1021/JA042596M
Philip F. Pagoria, Gregory S. Lee, Alexander R. Mitchell, Robert D. Schmidt, A review of energetic materials synthesis Thermochimica Acta. ,vol. 384, pp. 187- 204 ,(2002) , 10.1016/S0040-6031(01)00805-X
Hong Xue, Ye Gao, Brendan Twamley, Jean'ne M. Shreeve, Energetic azolium azolate salts. Inorganic Chemistry. ,vol. 44, pp. 5068- 5072 ,(2005) , 10.1021/IC050284U
KRISHNAN RAGHAVACHARI, BORIS STEFANOV, LARRY CURTISS, Accurate density functional thermochemistry for larger molecules Molecular Physics. ,vol. 91, pp. 555- 559 ,(1997) , 10.1080/00268979709482745
Juan Carlos Gálvez-Ruiz, Gerhard Holl, Konstantin Karaghiosoff, Thomas M. Klapötke, Karolin Löhnwitz, Peter Mayer, Heinrich Nöth, Kurt Polborn, Christoph J. Rohbogner, Max Suter, Jan J. Weigand, Derivatives of 1,5-diamino-1H-tetrazole: a new family of energetic heterocyclic-based salts. Inorganic Chemistry. ,vol. 44, pp. 4237- 4253 ,(2005) , 10.1021/IC050104G
A.K Sikder, Nirmala Sikder, A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications Journal of Hazardous Materials. ,vol. 112, pp. 1- 15 ,(2004) , 10.1016/J.JHAZMAT.2004.04.003
Stefan Löbbecke, Achim Pfeil, Horst H. Krause, Jürgen Sauer, Uwe Holland, Thermoanalytical Screening of Nitrogen-Rich Substances Propellants, Explosives, Pyrotechnics. ,vol. 24, pp. 168- 175 ,(1999) , 10.1002/(SICI)1521-4087(199906)24:03<168::AID-PREP168>3.0.CO;2-0
Limei Qiu, Xuedong Gong, Jian Zheng, Heming Xiao, Theoretical studies on polynitro-1,3-bishomopentaprismanes as potential high energy density compounds. Journal of Hazardous Materials. ,vol. 166, pp. 931- 938 ,(2009) , 10.1016/J.JHAZMAT.2008.11.099
Moritz von Denffer, Thomas M. Klapötke, Gernot Kramer, Gunnar Spieß, Jan M. Welch, Gerhard Heeb, Improved Synthesis and X-Ray Structure of 5-Aminotetrazolium Nitrate Propellants, Explosives, Pyrotechnics. ,vol. 30, pp. 191- 195 ,(2005) , 10.1002/PREP.200500004