Reversible intramolecular hydrogen transfer: a completely new mechanism for low impact sensitivity of energetic materials

2019 ◽  
Vol 21 (5) ◽  
pp. 2397-2409 ◽  
Author(s):  
Ying Xiong ◽  
Yu Ma ◽  
Xudong He ◽  
Xianggui Xue ◽  
Chaoyang Zhang
Keyword(s):  
Energetic Materials ◽  
Hydrogen Transfer ◽  
Impact Sensitivity ◽  
Molecular Decomposition ◽  
Long Time ◽  
Intramolecular Hydrogen

The intramolecular H transfer of energetic NO2-compounds has been recognized as a possible primary step in triggering molecular decomposition for a long time.

Reductive intramolecular hydrogen transfer in a d8 metal hydride promoted by carbon monoxide addition. An experimental study and its theoretical implications

1984 ◽  
Vol 23 (7) ◽  
pp. 922-929 ◽  
Author(s):  
Franco Cecconi ◽  
Carlo A. Ghilardi ◽  
Paolo Innocenti ◽  
Carlo Mealli ◽  
Stefano Midollini ◽  
...  
Keyword(s):  
Experimental Study ◽  
Carbon Monoxide ◽  
Metal Hydride ◽  
Hydrogen Transfer ◽  
Intramolecular Hydrogen

Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical

2013 ◽  
Vol 53 (6) ◽  
pp. 431-437 ◽  
Author(s):  
Min Li ◽  
Li-Feng Xie ◽  
Xue-Hai Ju ◽  
Feng-Qi Zhao
Keyword(s):  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Peroxide Radical ◽  
Intramolecular Hydrogen

Density functional study of guanidine-azole salts as energetic materials

2018 ◽  
Vol 96 (10) ◽  
pp. 949-956 ◽  
Author(s):  
Si-Yu Xu ◽  
Zhou-Yu Meng ◽  
Feng-Qi Zhao ◽  
Xue-Hai Ju
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Dft Method ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Functional Study ◽  
Detonation Properties ◽  
Geometrical Structures ◽  
Counter Ions ◽  
The Density Functional Theory

A series of guanidine cations and azole anions were designed for use as energetic salts. Their geometrical structures were optimized by the density functional theory (DFT) method. The counter ions were matched by the similar magnitude of the electron affinity (EA) of the cation and the ionization potential (IP) of the anion. The densities, heats of formation, detonation parameters, and impact sensitivity were predicted. The incorporation of guanidine cations and diazole anions are favorable to form thermal stable salts except cation A1. The diaminoguanidine cation has greater impact on the density and detonation properties of the salts than the triaminoguanidine cation. 2-Amino-3-nitroamino-4,5-nitro-dinitropyrazole is the best anion for advancing the detonation performance among all the anions. Incorporating the C=O bond into the guanidine cations enhances the density and detonation performance of the guanidine-azole salts. The salts containing III1–III4 anion have better detonation properties than HMX, indicating that these salts are potential energetic compounds. Compared with RDX or HMX, some salts with diaminoguanidine cation display lower impact sensitivity.

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