3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties

2015 ◽  
Vol 39 (7) ◽  
pp. 5265-5271 ◽  
Author(s):  
Jin-Ting Wu ◽  
Jian-Guo Zhang ◽  
Xin Yin ◽  
Zi-Yuan Cheng ◽  
Cai-Xia Xu
Keyword(s):  
Metathesis Reaction ◽  
Reaction Method ◽  
Energetic Properties ◽  
Protonation Reaction ◽  
Energetic Salts

A series of energetic salts based on 3,4-diamino-1,2,4-triazole with promising detonation performances have been synthesized using a metathesis reaction method or a protonation reaction method.

Design, synthesis and investigations of a series of energetic salts through the variation of amines and concentration of picrate anions

CrystEngComm ◽  
2020 ◽  
Vol 22 (29) ◽  
pp. 4842-4852 ◽  
Author(s):  
Ramling S. Mathpati ◽  
Srinivas Dharavath ◽  
Nikhil Kumar ◽  
Vikas D. Ghule ◽  
Avijit Kumar Paul ◽  
...  
Keyword(s):  
Picric Acid ◽  
Design Synthesis ◽  
Energetic Properties ◽  
Energetic Salts ◽  
High Yields

Eight energetic salts combining N-bases with picrate ion were synthesized in high yields. The structures and energetic properties were regulated by the variation of N-base molecules and the concentration of the picric acid in the reaction mixture.

scholarly journals Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity

RSC Advances ◽  
2019 ◽  
Vol 9 (45) ◽  
pp. 26442-26449 ◽  
Author(s):  
Xiao-Hong Li ◽  
Cong Zhang ◽  
Xue-Hai Ju
Keyword(s):  
Nitro Group ◽  
Energetic Properties ◽  
Energetic Salts ◽  
Low Sensitivity ◽  
Bridging Groups ◽  
Trinitromethyl Group

We designed four series of energetic anions by replacing nitro group (NO2) with trinitromethyl group (C(NO2)3) or by inserting N-bridging groups (–NH–, –NH–NH–, –NN–, –NN(O)–) into the bistriazole frameworks.

The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts

2015 ◽  
Vol 3 (7) ◽  
pp. 3594-3601 ◽  
Author(s):  
Chengming Bian ◽  
Xiao Dong ◽  
Xiuhui Zhang ◽  
Zhiming Zhou ◽  
Man Zhang ◽  
...  
Keyword(s):  
Facile Synthesis ◽  
Energetic Properties ◽  
Energetic Salts

The unique and facile synthesis of 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide (HBCM) and a proposed mechanism for its formation are described.

Fused heterocycle-based energetic salts: alliance of pyrazole and 1,2,3-triazole

2016 ◽  
Vol 4 (4) ◽  
pp. 1514-1519 ◽  
Author(s):  
Ping Yin ◽  
Chunlin He ◽  
Jean'ne M. Shreeve
Keyword(s):  
Energetic Properties ◽  
Energetic Salts

Fused heterocycle-based salts consisting of pyrazole and 1,2,3-triazole were synthesized, characterized and their energetic properties were studied.

Nitrogen-rich salts based on the combination of 1,2,4-triazole and 1,2,3-triazole rings: a facile strategy for fine tuning energetic properties

2018 ◽  
Vol 6 (5) ◽  
pp. 2239-2248 ◽  
Author(s):  
Zhen Xu ◽  
Guangbin Cheng ◽  
Shunguan Zhu ◽  
Qiuhan Lin ◽  
Hongwei Yang
Keyword(s):  
High Performance ◽  
Fine Tuning ◽  
Energetic Properties ◽  
Energetic Salts

Twenty-one high performance monoanionic and dianionic energetic salts based on the combination of 1,2,4-triazole and 1,2,3-triazole rings were studied.

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

2019 ◽  
Author(s):  
Mariano Sánchez-Castellanos ◽  
Martha M. Flores-Leonar ◽  
Zaahel Mata-Pinzón ◽  
Humberto G. Laguna ◽  
Karl García-Ruiz ◽  
...  
Keyword(s):  
Redox Potential ◽  
Active Material ◽  
Chemical Properties ◽  
Small Subset ◽  
Solubility In Water ◽  
Protonation Reaction ◽  
Redox Active ◽  
Physico Chemical ◽  
Pka Value ◽  
Flow Batteries

Compounds from the 2,2’-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2’-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the first protonation reaction, and the solubility in aqueous solutions. Using experimental data on a small subset of derivatives, we were able to calibrate our calculations. We find that functionalization with electron-withdrawing groups leads to an increase of the redox potential and to an increase of the molecular acidity (as expressed in a reduction of the pKa value for the first protonation step). Furthermore, calculations of solubility in water indicate that some of the studied derivatives have adequate solubility for flow battery applications. Based on an analysis of the physico-chemical properties of the 156 studied compounds, we down-select five molecules with carbonyl- and nitro-based functional groups, whose parameters are especially promising for potential application as negative redox-active material inorganic flow batteries.

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