scholarly journals Cover Picture: Crystal Engineering of Energetic Materials: Co-crystals of Ethylenedinitramine (EDNA) with Modified Performance and Improved Chemical Stability (Chem. Eur. J. 31/2015)

2015 ◽  
Vol 21 (31) ◽  
pp. 10917-10917
Author(s):  
Christer B. Aakeröy ◽  
Tharanga K. Wijethunga ◽  
John Desper
Keyword(s):  
Chemical Stability ◽  
Crystal Engineering ◽  
Energetic Materials

Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials

2018 ◽  
Vol 18 (10) ◽  
pp. 5713-5726 ◽  
Author(s):  
Chaoyang Zhang ◽  
Fangbao Jiao ◽  
Hongzhen Li
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Highly Energetic Materials ◽  
Low Sensitivity

Optimizing the molecular structure and packing style of a crystal by intramolecular cyclization from picrylhydrazone to indazole

CrystEngComm ◽  
2019 ◽  
Vol 21 (32) ◽  
pp. 4701-4706 ◽  
Author(s):  
Jie Tang ◽  
Guangbin Cheng ◽  
Ying Zhao ◽  
Pengju Yang ◽  
Xuehai Ju ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Intramolecular Cyclization ◽  
Crystal Engineering ◽  
Energetic Materials

Crystal engineering has prompted the development of energetic materials in recent years.

scholarly journals Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Kostiantyn V. Domasevitch ◽  
Vira V. Ponomarova
Keyword(s):  
Crystal Engineering ◽  
Self Assembly ◽  
Energetic Materials ◽  
Lone Pair ◽  
The Self ◽  
Two Dimensional ◽  
Modular Construction ◽  
Dipole Interactions ◽  
Hirshfeld Surfaces ◽  
Counter Ions

In the structures of the title salts, poly[[μ4-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium], [Rb(C6HN8O8)] n , (1), and its isostructural caesium analogue [Cs(C6HN8O8) n , (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a center of inversion, respectively. Mutual intermolecular hydrogen bonding between the conjugate 3,5-dinitopyrazole NH-donor and 3,5-dinitropyrazole N-acceptor sites of the anions [N...N = 2.785 (2) Å for (1) and 2.832 (3) Å for (2)] governs the self-assembly of the translation-related anions in a predictable fashion. Such one-component modular construction of the organic subtopology supports the utility of the crystal-engineering approach towards designing the structures of polynitro energetic materials. The anionic chains are further linked by multiple ion–dipole interactions involving the 12-coordinate cations bonded to two pyrazole N-atoms [Rb—N = 3.1285 (16), 3.2261 (16) Å; Cs—N = 3.369 (2), 3.401 (2) Å] and all of the eight nitro O-atoms [Rb—O = 2.8543 (15)–3.6985 (16) Å; Cs—O = 3.071 (2)–3.811 (2) Å]. The resulting ionic networks follow the CsCl topological archetype, with either metal or organic ions residing in an environment of eight counter-ions. Weak lone pair–π-hole interactions [pyrazole-N atoms to NO2 groups; N...N = 2.990 (3)–3.198 (3) Å] are also relevant to the packing. The Hirshfeld surfaces and percentage two-dimensional fingerprint plots for (1) and (2) are described.

Relationship between the crystal packing and impact sensitivity of energetic materials

CrystEngComm ◽  
2018 ◽  
Vol 20 (6) ◽  
pp. 837-848 ◽  
Author(s):  
Beibei Tian ◽  
Ying Xiong ◽  
Lizhen Chen ◽  
Chaoyang Zhang
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Crystal Packing ◽  
Impact Sensitivity ◽  
Packing Structure ◽  
High Concern

The crystal packing structure–safety (usually represented by sensitivity) relationships of energetic materials (EMs) are requisite to set a basis for tailoring new ones with the desired safety by means of crystal engineering, because safety is one of the two most important properties of EMs for which there is always a high concern.

scholarly journals Benzimidazole Derivatives as Energetic Materials: A Theoretical Study

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4112
Author(s):  
Jonas Sarlauskas ◽  
Jelena Tamuliene ◽  
Svajone Bekesiene ◽  
Alexander Kravcov
Keyword(s):  
Thermal Stability ◽  
Chemical Stability ◽  
Energetic Materials ◽  
Parent Compound ◽  
Triazole Ring ◽  
Benzimidazole Derivatives ◽  
Low Toxicity ◽  
Explosive Properties ◽  
The Stability ◽  
Thermal Stability Of

The explosive properties and stability of benzimidazole compounds are studied to determine the influence of substituents and their position. The results obtained reveal the conjugation of substituents as one of the crucial factors for the thermal stability of these compounds. We also found that two -CH3 substituents increase the thermal stability of the parent compound, while nitro groups decrease it. Moreover, the study clearly exhibits that the combination of an -NO2 substituent with -CH3 does not change the stability of the benzimidazole. On the other hand, nitro groups increase the chemical stability and explosive properties of the compounds under investigation, but their sensitivity could not fully satisfy the requirements of their safety and increase their toxicity. The main results of the study indicate that high thermal and chemical stability, low toxicity and sensitivity, and good explosive properties could be achieved by the precise combination of nitro, -CH3, and triazole ring substituents. These findings are very important for the design of new, effective, and non-sensitive explosives.

scholarly journals Chemical reactivity at high pressure: the ordered polymerization of oxalic acid

2014 ◽  
Vol 70 (a1) ◽  
pp. C898-C898 ◽  
Author(s):  
Nicola Casati ◽  
Andrew Jephcoat ◽  
Heribert Wilhelm ◽  
Piero Macchi
Keyword(s):  
High Pressure ◽  
Oxalic Acid ◽  
Proton Transfer ◽  
Single Crystal ◽  
Crystal Engineering ◽  
Energetic Materials ◽  
Chemical Reactivity ◽  
Molecular Solids ◽  
Two Phase ◽  
Single Crystal Study

Pressure is known to trigger unusual chemical reactivity in molecular solids. In particular, small molecules containing unsaturated bonds are subject to oligo- or polymerization, effectively synthesizing new compounds. These are tipically energetic materials which can be amorphous, as in the case of carbon monoxide,[1] or crystalline, as for carbon dioxide phase V.[2] In more complex molecular systems, where unsaturated bonds can be only one of the present moieties, stereo-controlled reactivity can be exploited to synthesize topo-tactic structures. We performed a synchrotron single crystal experiment on oxalic acid dihydrate up to 54.7 GPa, using He as pressure transmitting medium to ensure hydrostatic behavior. This is, to the best of our knowledge, the highest pressure ever achieved in a single crystal study on an organic molecule. It had been reported that the species undergoes a proton transfer at mild pressures,[3] and further compression confirms the major role played by hydrogen bonds. After the proton transfer, the species undergoes two phase transitions, caused mainly by a rearrangement of hydrogen bonding patterns, that does not demage the singly crystal nature of the sample. At ~40 GPa an initial bending of the flat oxalic molecule is observed, sign of an enhanced nucleophilic interaction between one oxygen and the carbon of a neighbor molecule. At the highest pressure achieved, a further phase transition is observed. Although the crystallinity is decreased, the new unit cell shows a drastic shrinking in one specific direction. Periodic DFT calculations reveal this metric is compatible with an ordered polymerization of the oxalic acid created by a nucleophilic addition: a monodimensional covalent organic framework is the resulting material (figure). This observation, unique up to now in its kind, is of high relevance for crystal engineering and highlights the potential of high pressure to stimulate new chemistry.

Crystal engineering of energetic materials: Co-crystals of CL-20

CrystEngComm ◽  
2012 ◽  
Vol 14 (10) ◽  
pp. 3742 ◽  
Author(s):  
David I. A. Millar ◽  
Helen E. Maynard-Casely ◽  
David R. Allan ◽  
Adam S. Cumming ◽  
Alistair R. Lennie ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials

Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering

CrystEngComm ◽  
2018 ◽  
Vol 20 (13) ◽  
pp. 1757-1768 ◽  
Author(s):  
Fangbao Jiao ◽  
Ying Xiong ◽  
Hongzhen Li ◽  
Chaoyang Zhang
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Highly Energetic Materials ◽  
Low Sensitivity

Alleviating the energy & safety contradiction of energetic materials through crystal engineering.

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