Structure–Property Relationship in Energetic Cationic Metal–Organic Frameworks: New Insight for Design of Advanced Energetic Materials

Du, Yao; Su, Hui; Fei, Teng; Hu, Baoping; Zhang, Jiaheng; Li, Sheng‐Hua; Pang, Siping; Nie, Fude

doi:10.1021/acs.cgd.8b00640

Cited by 35 publications

(29 citation statements)

References 40 publications

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“…30 The impact and friction sensitivities of the four cocrystals were measured using a BAM fall hammer BFH-10 and FSKM-10 BAM friction apparatus, respectively. 31 Cocrystals 1-1, 1-2, 2, and 3 have impact sensitivities of 20, 24, 18, and 30 J, respectively, and friction sensitivities of 168, 192, 158, and 174 N, respectively. Because the abundant intermolecular interactions increase the stability of the crystal structure in CL-20based cocrystals, their sensitivities are higher than that of CL-20 (impact sensitivity, 4 J; friction sensitivity, 48 N).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers

Fei

Liu

et al. 2019

Crystal Growth & Design

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Cocrystallization of energetic compounds has recently been considered as an effective method to adjust the properties through the selection of coformers, particularly to improve the detonation properties and reduce the mechanical sensitivity of CL-20. In this research, a reliable and promising design strategy to synthesize CL-20-based cocrystals was presented, where (i) the coformer should show local structural similarity to CL-20, i.e., fiveor sixmembered symmetric heterocycles, and (ii) the molecular structure of the coformer should contain electron-donating groups. In order to verify the adaptability of this design strategy, pyrazine, 2,6-dimethoxy-3,5-dinitropyrazine, and 2,5-dimethylpyrazine were selected as the templates of six-membered symmetrical N-heterocyclic compounds for cocrystallization with CL-20. Fortunately, on the basis of the results of the experiments and the crystal analysis, three compounds were successfully cocrystallized with CL-20. Moreover, two cocrystals with the same components and different stoichiometric ratios were formed by pyrazine and CL-20. In addition, the properties of the designed cocrystals, including thermal stability, detonation properties, and sensitivities, were also studied in detail. Cocrystallization of CL-20 with the aforementioned coformers demonstrates the appropriateness of six-membered symmetrical N-heterocyclic compounds as coformers. In light of this finding, the safety and detonation properties of CL-20 can be modulated by employing suitable six-membered N-heterocyclic compounds as coformers.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…The impact and friction sensitivities of the four cocrystals were measured using a BAM fall hammer BFH-10 and FSKM-10 BAM friction apparatus, respectively . Cocrystals 1 - 1 , 1 - 2 , 2 , and 3 have impact sensitivities of 20, 24, 18, and 30 J, respectively, and friction sensitivities of 168, 192, 158, and 174 N, respectively.…”

Section: Resultsmentioning

confidence: 99%

Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers

Fei

Liu

et al. 2019

Crystal Growth & Design

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“…In the past few decades, the design and synthesis of high energy density materials (HEDMs) have attracted tremendous interest. − In addition to their detonation performance, energetic materials must also satisfy several criteria, such as good thermal stability, insensitivity toward friction and impact, safe handling, simple synthesis process, and good environmental compatibility. − However, these interrelated requirements make the development of new energetic materials an interesting and challenging problem.…”

Section: Introductionmentioning

confidence: 99%

Achieving Good Molecular Stability in Nitrogen-rich Salts Based on Polyamino Substituted Furazan-triazole

Liu

Feng

et al. 2020

Crystal Growth & Design

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Furazan has rarely been used as a building block in the development of energetic cations. In this study, polyamino-substituted furazan-triazole was explored as an energetic cation for the synthesis of energetic salts 3−6. All new compounds were characterized by infrared and NMR spectroscopy, elemental analysis, and single crystal X-ray diffraction. The experimental results revealed that these salts have good thermal stabilities; the decomposition temperatures of these salts, except nitroformate 6, were over 200 °C. These salts (IS: 16−40 J; FS: 200−360 N) are more insensitive than RDX. The noncovalent interaction (NCI) and Hirshfeld surface analyses were performanced to comprehensively study their structure−property relationships. The good molecular stabilities of these salts can arise from (a) abundant π−π interactions on account of the planar furazan-triazole backbone and (b) an extensive hydrogen bonding network resulting from large amounts of amino groups. Simultaneously, all the salts exhibit promising detonation performances (D: 8049−8836 m s −1 ; P: 26.9−34.8 GPa), which were much higher than both those of TNT, and salt 6 was even comparable to RDX.

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“…To efficiently improve the energy characteristics of energetic materials, in addition to the method of introducing nitrogen-containing components into the compound, another important method is to form a 2D (two-dimensional) or 3D (three-dimensional) metal–organic framework (MOF). − These materials not only have high energy density, but also have good thermal stability. Since the first 3D energetic MOF, [Cu(atrz) 3 (NO 3 ) 2 ] n (atrz = 4,4′-azo-1,2,4-triazole) was synthesized by Pang’s group, energetic 3D MOF materials have attracted great interest . On the basis of this, the energetic 3D MOF is also suitable for iodine-containing biocidal agents.…”

Section: Other Iodine-rich Compoundsmentioning

confidence: 99%

New Promises from an Old Friend: Iodine-Rich Compounds as Prospective Energetic Biocidal Agents

Chang

Zhao

et al. 2020

Acc. Chem. Res.

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Metrics & MoreArticle Recommendations CONSPECTUS: For a very long time, frequent occurrences of biocrises have wreaked havoc on human beings, animals, and the environment. As a result, it is necessary to develop biocidal agents to destroy or neutralize active agents by releasing large amounts of strong biocides which are obtained upon detonation. Iodine is an efficient biocidal agent for bacteria, fungi, yeasts, viruses, spores, and protozoan parasites, and it is the sole element in the periodic table that can destroy microbes without contaminating the environment. Based on chemical biology, the mechanism of iodine as a bactericide may arise from oxidation and iodination reactions of cellular proteins and nucleic acids. However, because of the high vapor pressure causing elemental iodine to sublime readily at room temperature, it is inconvenient to use this material in its normal solid state directly as a biocidal agent under ambient conditions. Iodine-rich compounds where iodine is firmly bonded in molecules as a C−I or I−O moiety have been observed to be among the most promising energetic biocidal compounds. Gaseous products comprised of large amounts of iodine or iodine-containing components as strong biocides are released in the decomposition or explosion of iodine-rich compounds. Because of the detonation pressure, the iodine species are distributed over a large area greatly improving the efficacy of the system and requiring considerably less effort compared to traditional biocidal methods. The commercially available tetraiodomethane and tetraiodoethene, which possess superb iodine content also have the disadvantages of volatility, light sensitivity, and chemically reactivity, and therefore, are not suitable for use directly as biocidal agents. It is absolutely critical to synthesize new iodine-rich compounds with good thermal and chemical stabilities.In this Account, we describe our strategies for the syntheses of energetic iodine-rich compounds while maintaining the maximum iodine content with concomitant stability and routes for the synthesis of oxygen-containing iodine-rich compounds to improve the oxygen balance and achieve both high-energy and high-iodine content. In the other work, which involves cocrystals, iodinecontaining polymers were also summarized. It is hoped that this Account will provide guidelines for the design and syntheses of new iodine-rich compounds and a route for the development of inexpensive, more efficient, and safer iodine-rich antibiological warfare agents of the future.

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Structure–Property Relationship in Energetic Cationic Metal–Organic Frameworks: New Insight for Design of Advanced Energetic Materials

Cited by 35 publications

References 40 publications

Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers

Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers

Achieving Good Molecular Stability in Nitrogen-rich Salts Based on Polyamino Substituted Furazan-triazole

New Promises from an Old Friend: Iodine-Rich Compounds as Prospective Energetic Biocidal Agents

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