Bilateral modification of FOX-7 towards an enhanced energetic compound with promising performances

Yin, Zhaoyang; Huang, Wei; Chinnam, Ajay Kumar; Shreeve, Jean’ne M.; Tang, Yongxing

doi:10.1016/j.cej.2021.128990

Cited by 24 publications

(17 citation statements)

References 37 publications

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“…From the discussion above, the Hirshfeld surface method possesses some advantages and has widely been applied in describing energetic compounds, − since our first introduction to establish IFS . First of all, it is adequate to straightforwardly describe intermolecular interactions, such as HB, π-stacking, and XB.…”

Section: Applicationmentioning

confidence: 99%

Hirshfeld Surface Method and Its Application in Energetic Crystals

Gou

et al. 2021

Crystal Growth & Design

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Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, and sensitivity. The Hirshfeld surface method is a straightforward tool to reveal intermolecular interactions and nowadays has become increasingly popular in the field of energetic materials. This article highlights a wide range of applications of this method in describing intermolecular interactions including hydrogen bonding, π-stacking, halogen bonding, and lone pair−π (n−π) stacking, and molecular stacking patterns, and in predicting shear sliding characteristic and further impact sensitivity. Meanwhile, the roughness of the quantitative description of intermolecular interaction strength of the method, as a main shortcoming, is pointed out herein. Thus, this work is expected to guide the right and full use of the method. Besides, we present a perspective about using the Hirshfeld surface method to rapidly screen the molecular stacking mode and further impact sensitivity; thus, the fast screening of the two most important properties can be implemented, in combination with the existing mature energy prediction methods based on components. Thereby, a more reliable prediction procedure with an additional consideration of molecular stacking pattern will be produced, setting a basis for data-driven and crystal engineering research of energetic materials.

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Section: Applicationmentioning

confidence: 99%

Hirshfeld Surface Method and Its Application in Energetic Crystals

Gou

et al. 2021

Crystal Growth & Design

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“…TzFOX has a 1,1-diamino-2,2-dinitroethylene (FOX-7)-like structure with one nitro group replaced by a tetrazole motif [21]. Its enforced planar structure not only enhances the thermal stability, but also decreases the mechanical sensitivities compared to FOX-7 [22]. The abundant N and O atoms in TzFOX provide sufficient coordination sites to connect Cu atom, which would help to stabilize ECPs.…”

Section: Introductionmentioning

confidence: 99%

An Energetic Coordination Polymer with High Thermal Stability and Initiation Power

Huang

Yin

Dong

et al. 2022

Propellants Explo Pyrotec

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Lead-free, eco-friendly primary explosive which can replace lead azide (LA) has been a long-lasting challenge. Hereby, a new candidate copper(I) 5-(2,2-diamino-1nitrovinyl)tetrazolate (CTX) was synthesized through a mild metathesis reaction by bridging nitrogen-rich heterocycles with Cu(I) centers. The structure was characterized with IR spectrum, NMR spectrum, X-ray diffraction, and elemental analysis. The linear reinforced structure and condensed packing pattern of CTX lead to its high density (2.16 g cm À 3 ) and low sensitivities (IS = 10 J, FS > 120 N). It also exhibits a remarkably high thermal stability (340 °C), which to our knowledge, is the highest one known for the energetic coordination polymers (ECPs). The initiation capability test reveals CTX has high priming ability comparable to LA. The combined properties and performances contribute to its future prospects as a promising green primary explosive.

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“…It is worthy to note that hydrogen bonds and π-π interactions as the representative intermolecular interactions have been proven to be the most important factors affecting some key performances of energetic materials (EMs). 30,31 That is, molecular-stacking patterns in energetic crystals that are closely related to the noncovalent interactions can determine their energy density and further detonation performance. [32][33][34] On the other hand, the noncovalent interactions can buffer the energy accumulation induced through diverse external stimuli to improve their safety performance.…”

Section: Introductionmentioning

confidence: 99%