Theoretical Study of 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX)

Abstract:

The heat of formation (HOF) for a caged owurtzitane analogue compound of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX) was obtained by density functional theory B3LYP method with 6-31+G** basis set. The isodesmic reaction, instead of atomization reaction, makes good use of the available experimental data of HOFs and thus ensures the credibility of the result. The value of HOF of TEX is –448.37 kJ/mol. The predicted detonation velocity is about 8.2 km/s and detonation pressure is 31.44 GPa. The dissociation energy for the N-NO2 bond of TEX is 165.43 kJ/mol. There is large strain in TEX with strain energy of 62.47 kJ/mol. The nitro group interaction in TEX is small.

• Periodical: Advanced Materials Research (Volumes 554-556)
• Pages: 1618-1623
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.554-556.1618
• Online since: July 2012
• Authors: Xiu Lin Zeng, Xue Hai Ju, Hong Xu Gao
• Keywords: Bond Dissociation Energy, Density Function Theory (DFT), Detonation Properties, Group Interactions, Heat of Formation, High Energetic Materials, Strain Energy, TEX

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