- Tytuł:
- Dft investigation of a high energy density polynitro compound, 2,2’-Bis(trinitromethyl)-5,5’-azo-1,2,3,4- tetrazole
- Autorzy:
-
Lin, H.
Zhu, S. G.
Chen, P. Y.
Li, K.
Li, H. Z.
Peng, X. H. - Powiązania:
- https://bibliotekanauki.pl/articles/358030.pdf
- Data publikacji:
- 2013
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
polynitro
electronic structure
thermodynamic properties
crystal structure
detonation performance
stability - Opis:
- A novel polynitro compound, 2,2’-bis(trinitromethyl)-5,5’-azo- 1,2,3,4-tetrazole, was designed and investigated at the DFT-B3LYP/6-31G(d) level. Its properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure, were predicted. This compound is most likely to crystallize in the P21 space group, and the corresponding cell parameters are Z = 2, a = 5.46 Å, b = 9.72 Å, c = 14.05 Å, α = 90°, β = 90°, γ = 90°. In addition, the detonation velocity and pressure were also estimated by using the empirical Kamlet-Jacobs equations, and were predicted to be 8.28 km/s and 31.61 GPa respectively. The oxygen balance of this compound is +13.79%, which indicates that it could serve as an oxidizer. Bond dissociation energy calculations show that the C(13)-N(21)O2 and C(14)-N(30)O2 bonds are the locations of thermal decomposition and that this compounds meets the thermal stability requirements as an exploitable explosive. Keywords: polynitro, electronic structure, thermodynamic properties, crystal structure, detonation performance, stability.
- Źródło:
-
Central European Journal of Energetic Materials; 2013, 10, 3; 325-338
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł