Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials.
Sci Rep
; 14(1): 10120, 2024 May 02.
Article
in En
| MEDLINE
| ID: mdl-38698073
ABSTRACT
In this work, we realized the detection of diamino-pentazolium cation (DAPZ+) in the reaction solution experimentally and proved it to be meta-diamino-pentazole based on the transition state theory. Quantum chemical methods were used to predict its spectral properties, charge distribution, stability and aromaticity. Considering that DAPZ+ has excellent detonation properties, it was further explored by assembling it with N5-, N3- and C(NO2)3- anions, respectively. The results show a strong interaction between DAPZ+ and the three anions, which will have a positive effect on its stability. Thanks to the high enthalpy of formation and density, the calculated detonation properties of the three systems are exciting, especially [DAPZ+][N5-] (D 10,016 m·s-1; P 37.94 GPa), whose actual detonation velocity may very likely exceed CL-20 (D 9773 m·s-1). There is no doubt that this work will become the precursor for the theoretical exploration of new polynitrogen ionic compounds.
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Sci Rep
Year:
2024
Document type:
Article
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