Hydrogen bonding distribution and its effect on sensitivity of planar tricyclic polyazole energetic materials

2022 ◽  
pp. 134479
Author(s):  
Han Wang ◽  
Yingle Liu ◽  
Qiangqiang Liu ◽  
Yunjie Kang ◽  
Mingyu Yuan ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Energetic Materials

Polyamino-Substituted Guanyl-Triazole Dinitramide Salts with Extensive Hydrogen Bonding: Synthesis and Properties as New Energetic Materials

2008 ◽  
Vol 20 (19) ◽  
pp. 6176-6182 ◽  
Author(s):  
Zhuo Zeng ◽  
Ruihu Wang ◽  
Brendan Twamley ◽  
Damon A. Parrish ◽  
Jean’ne M. Shreeve
Keyword(s):  
Hydrogen Bonding ◽  
Energetic Materials ◽  
Dinitramide Salts

Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides

1997 ◽  
Vol 53 (3) ◽  
pp. 504-512 ◽  
Author(s):  
A. Martin ◽  
A. A. Pinkerton ◽  
R. D. Gilardi ◽  
J. C. Bottaro
Keyword(s):  
Hydrogen Bonding ◽  
Structural Characterization ◽  
Diffraction Data ◽  
Energetic Materials ◽  
Room Temperature ◽  
Asymmetric Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Lengths

Three biguanidinium salts of the energetic dinitramide anion have been prepared and structurally characterized from room-temperature X-ray diffraction data. Biguanidinium mono-dinitramide, (BIGH)(DN), triclinic, P\overline 1, a = 4.3686 (4), b = 9.404 (2), c = 10.742 (1) Å, \alpha = 83.54 (1), \beta = 80.386 (9), \gamma = 79.93 (1)°, V = 426.8 (1) Å3, Z = 2, D x = 1.62 g cm−3. Biguanidinium bis-dinitramide, (BIGH2)(DN)2, monoclinic, C2/c, a = 11.892 (2), b = 8.131 (1), c = 13.038 (2) Å, \beta = 115.79 (1)°, V = 1135.1 (3) Å3, Z = 4, D x = 1.84 g cm−3. Biguanidinium bis-dinitramide monohydrate, (BIGH2)(DN)2.H2O, orthorhombic, P212121, a = 6.4201 (6), b = 13.408 (1), c = 14.584 (2) Å, V = 1255.4 (4) Å3, Z = 4, D x = 1.76 g cm−3. All three structures are characterized by extensive hydrogen bonding. Both the mono- and diprotontated cations consist of two planar halves twisted with respect to each other. The dinitramide anion has a surprisingly variable and asymmetric structure. The two halves of the anion are twisted with respect to each other; however, the twist varies from 5.1 to 28.9°. In addition, the two ends of the anion have significantly different geometries, e.g. the `equivalent' N—N bond lengths differ by up to 0.045 Å.

scholarly journals Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds.

2021 ◽  
Author(s):  
Danijela S. Kretić ◽  
Jelena I. Radovanović ◽  
Dušan Ž Veljković
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Electrostatic Potential ◽  
Energetic Materials ◽  
Energetic Compounds ◽  
Positive Electrostatic Potential

Strongly positive electrostatic potential in the central areas of molecules of the energetic materials is one of the most important factors that determine the sensitivity of these molecules towards detonation....

Chelates with π-stacking and hydrogen-bonding interactions as safer and structurally reinforced energetic materials

2017 ◽  
Vol 466 ◽  
pp. 405-409 ◽  
Author(s):  
Li Yang ◽  
Wenchao Tong ◽  
Hongrun Li ◽  
Guoying Zhang ◽  
Jianchao Liu
Keyword(s):  
Hydrogen Bonding ◽  
Energetic Materials ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking

Energetic Salts with π-Stacking and Hydrogen-Bonding Interactions Lead the Way to Future Energetic Materials

2015 ◽  
Vol 137 (4) ◽  
pp. 1697-1704 ◽  
Author(s):  
Jiaheng Zhang ◽  
Qinghua Zhang ◽  
Thao T. Vo ◽  
Damon A. Parrish ◽  
Jean’ne M. Shreeve
Keyword(s):  
Hydrogen Bonding ◽  
Energetic Materials ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Energetic Salts ◽  
The Way

scholarly journals Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation

2021 ◽  
Vol 8 (2) ◽  
Author(s):  
Jianbo Fu ◽  
Baoguo Wang ◽  
Yafang Chen ◽  
Yunchuan Li ◽  
Xing Tan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Binding Energy ◽  
Bond Length ◽  
Energetic Materials ◽  
Crystal Surface ◽  
Van Der Waals ◽  
Length Distribution ◽  
High Energy ◽  
Experimental Fact

Molecular dynamics (MD) simulations have been applied to investigate 1, 1-diamino-2, 2-dinitroethene (FOX-7) crystal and FOX-7 (011)-based polymer-bonded explosives (PBXs) with four typical polymers, polyethylene glycol (PEG), fluorine-polymer (F 2603 ), ethylene-vinyl acetate copolymer (EVA) and ester urethane (ESTANE5703) under COMPASS force field. Binding energy ( E bind ), cohesive energy density (CED), initiation bond length distribution, RDG analysis and isotropic mechanical properties of FOX-7 and its PBXs at different temperatures were reported for the first time, and the relationship between them and sensitivity. Using quantum chemistry, FOX-7 was optimized with the four polymers at the B3LYP/6-311++G(d,p) level, and the structure and RDG of the optimized composite system were analysed. The results indicated that the binding energy presented irregular changes with the increase in temperature. The order of binding ability of different binders to the FOX-7 (011) crystal surface is PEG > ESTANE5703 > EVA > F 2603 . When the temperature increases, the maximum bond length ( L max ) of the induced bond increases and the CED decreases. This result is achieved in agreement with the known experimental fact that the sensitivity of explosives increases with temperature, and they can be used as the criterion to predict the sensitivity of explosives. The descending order of L max is FOX-7 > F 2603 > ESTANE5703≈EVA > PEG. The intermolecular interactions between FOX-7 and the four polymers were mainly weak hydrogen bonding and van der Waals interactions, and these interactions helped to reduce the bond length of C-NO 2 , leading to a decrease in the sensitivity of FOX-7. The addition of polymers can effectively improve the mechanical properties of explosives. Among the four polymers, EVA has the best effect on improving the mechanical properties of FOX-7 (011). At the same temperature, the modulus can be used to predict the sensitivity of high-energy materials. Cauchy pressure can predict the sensitivity of non-brittle energetic materials. The nature of the interaction between FOX-7 and the four polymers is hydrogen bonding and van der Waals force, of which hydrogen bonding is the main one. These studies are meaningful for the formulation design and sensitivity prediction of FOX-7 and its PBXs.

Hydrogen bonding in liquid methanol at ambient conditions and at high pressure

2000 ◽  
Vol 98 (3) ◽  
pp. 125-134 ◽  
Author(s):  
T. Weitkamp, J. Neuefeind, H. E. Fisch
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Ambient Conditions
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