Electronic structure and detonation property prediction of pentazolate derivatives: Aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole

Jiang, Shuaijie; Lang, Qing; Lu, Tongjie; Lei, Qing; Xu, Yuangang; Lin, Qiuhan; Wang, Pengcheng; Lu, Yan-hua; Lu, Ming

doi:10.1016/j.molstruc.2023.135420

Cited by 7 publications

(5 citation statements)

References 59 publications

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“…In recent years, significant breakthroughs have been made in the research of polynitrogen pentazolate compounds ( cyclo -N 5 − ), which have attracted extensive attention in the field of energetic materials. 1–10 The pentazolate anion has fascinating properties, as the first aromatic inorganic ligand, 11 and it can form a series of sodium pentazolate (NaN 5 ) framework materials with other auxiliary ligands. 12 The first 3D NaN 5 zeolitic framework [Na 8 (N 5 ) 8 (H 2 O) 3 ] n from Na(H 2 O)(N 5 )·2H 2 O was constructed, which exhibited enhanced thermal stability with a decomposition temperature (onset) of 129 °C.…”

Section: Introductionmentioning

confidence: 99%

Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK

Jiang,

Zhou,

et al. 2024

CrystEngComm

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Section: Introductionmentioning

confidence: 99%

Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK

Jiang,

Zhou,

et al. 2024

CrystEngComm

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“…fluoropentazole and aminopentazole) to date has gained rather good advances, which would establish the foundation for the forthcoming exploration. [55][56][57][58][59] However, as a novel annular full-nitrogen-donor ligand, cyclo-N 5…”

Section: Introductionmentioning

confidence: 99%

Pentazolate Anion: A Rare and Preferred Five‐Membered Ligand for Constructing Pentasil‐Zeolite Topology Architectures

Cao,

Liu,

Zhang

2024

Angewandte Chemie

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As the fourth full‐nitrogen structure, the pentazolate anion (cyclo‐N5−) was highly coveted for decades. In 2017, the first air‐stable non‐metal pentazolate salt, (N5)6(H3O)3(NH4)4Cl, was obtained, representing a milestone in this field. As the latest member of the azole family, cyclo‐N5− is comprised of five nitrogen atoms. Although significant attention has been paid to the potential of cyclo‐N5− as an energetic material, its poor thermostability hinders any practical application. However, the unique ring structure and multiple coordination capability of cyclo‐N5− provide a platform for the fabrication of various structures, among which pentasil‐zeolite topologies are the most intriguing. In addition, the introduction of structure‐directing auxiliaries enables the self‐assembly of diverse topological architectures, potentially imparting cyclo‐N5− with the potential to impact wide‐ranging areas of coordination chemistry and topology. In this minireview, different pentasil‐zeolite topologies based on metal‐pentazolate frameworks are evaluated. To date, three zeolitic and zeolite‐like topologies have been reported, namely the melanophlogite (MEP), chibaite (MTN), and unj topologies. The MEP topology consists of two nanocages, Na20N60 and Na24N60, whereas the MTN topology contains Na20N60 and Na28N80 nanocages. Furthermore, the unj topology features multiple homochiral channels consisting of two helical chains. Various possible strategies for obtaining additional pentasil‐zeolite topologies are also discussed.

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“…trinitrotoluene (TNT), Royal Demolition Explosive (RDX) and High Melting Explosive (HMX), in terms of the decomposition temperature and density, together with the formation heat and the detonation velocity [11,12]. To understand these differences, computational work is quickly followed, employing the DFT calculation [7,13] and ab initio calculations [14] based on the single-crystal structures of CPSs, which leads to a better understanding of the noncovalent interaction between molecules and the energy change after bond-breaking [15]. Particularly, many of the physiochemical properties of these materials, e.g.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics simulation study of thermal transport in hydrazinium cyclo-pentazolate

Xiong,

Xu,

Jia

2024

J. Phys.: Condens. Matter

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Cyclo-pentazolate salts (CPSs) as a new type of high-energy-density materials (HEDMs) with high nitrogen content have attracted considerable research attention. In contrast to the extensive studies on their energy properties, the thermal transport process in CPSs has been less studied which relates closely to the thermal safety of this material. Concerning the hydrazinium cyclo-pentazolate (HCP), we conduct a computational study to estimate the thermal conductivity of HCP by means of the non-equilibrium molecular dynamics (NEMD) simulation. To achieve that, we have customized interaction parameters based on the default OPLS force field for the HCP, as benchmarked by its crystal structure. Our simulations have revealed surprisingly anisotropic thermal conductivity for the HCP, while the thermal conductivity becomes highest roughly in the direction perpendicular to cyclo-N5 - with its value notably higher than common high explosives. By modulating the interaction parameters within the HCP molecule, we have further captured a dominant role of the interaction between cyclo-N5 - in regulating the thermal conductivity of the HCP. The attractive Lennard-Jones (LJ) potential may restrict the relative motion between cyclo-N5 -, which forms a long-range order thus enhances thermal transport in the direction perpendicular to cyclo-N5 -. Our simulation result on the effect of (cyclo-N5 -)-(cyclo-N5 -) interaction provide insights to engineer thermal transport in CPSs at the molecular level.

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Electronic structure and detonation property prediction of pentazolate derivatives: Aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole

Cited by 7 publications

References 59 publications

Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK

Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK

Pentazolate Anion: A Rare and Preferred Five‐Membered Ligand for Constructing Pentasil‐Zeolite Topology Architectures

A molecular dynamics simulation study of thermal transport in hydrazinium cyclo-pentazolate

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Electronic structure and detonation property prediction of pentazolate derivatives: Aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole

Cited by 7 publications

References 59 publications

Regulation of the structure and density of KN5 frameworks with CH3COOK and CF3COOK

Regulation of the structure and density of KN5 frameworks with CH3COOK and CF3COOK

Pentazolate Anion: A Rare and Preferred Five‐Membered Ligand for Constructing Pentasil‐Zeolite Topology Architectures

A molecular dynamics simulation study of thermal transport in hydrazinium cyclo-pentazolate

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Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK

Regulation of the structure and density of KN₅ frameworks with CH₃COOK and CF₃COOK