Nature, volume 549, issue 7670, pages 78-81

A series of energetic metal pentazolate hydrates

Publication typeJournal Article
Publication date2017-08-28
Journal: Nature
scimago Q1
SJR18.509
CiteScore90.0
Impact factor50.5
ISSN00280836, 14764687
PubMed ID:  28847006
Multidisciplinary
Abstract
Metal complexes of the pentazole anion exhibit multiple coordination modes, through ionic, covalent and hydrogen-bonding interactions, and good thermal stability with onset decomposition temperatures greater than 100 °C. Polynitrogen compounds can decompose to N2 with an extraordinarily large energy release, which makes them promising candidate materials for explosives but difficult to produce in a stable form. Compounds containing five-membered all-nitrogen rings have attracted particular interest in the search for a stable polynitrogen molecule. Yuangang Xu et al. report five metal complexes containing the pentazole anion, cyclo--N5−, four of which exhibit good thermal stability and a range of different bonding interactions for stabilization. Given their energetic properties and stability, and the adaptability of the cyclo-N5− species in terms of its bonding interactions, these complexes might lead to the development of a new class of high-energy-density materials and of other unusual polynitrogen complexes. Singly or doubly bonded polynitrogen compounds can decompose to dinitrogen (N2) with an extremely large energy release. This makes them attractive as potential explosives or propellants1,2,3, but also challenging to produce in a stable form. Polynitrogen materials containing nitrogen as the only element exist in the form of high-pressure polymeric phases4,5,6, but under ambient conditions even metastability is realized only in the presence of other elements that provide stabilization. An early example is the molecule phenylpentazole, with a five-membered all-nitrogen ring, which was first reported in the 1900s7 and characterized in the 1950s8,9. Salts containing the azide anion (N3−)10,11,12 or pentazenium cation (N5+)13 are also known, with compounds containing the pentazole anion, cyclo-N5−, a more recent addition14,15,16. Very recently, a bulk material containing this species was reported17 and then used to prepare the first example of a solid-state metal–N5 complex18. Here we report the synthesis and characterization of five metal pentazolate hydrate complexes [Na(H2O)(N5)]·2H2O, [M(H2O)4(N5)2]·4H2O (M = Mn, Fe and Co) and [Mg(H2O)6(N5)2]·4H2O that, with the exception of the Co complex, exhibit good thermal stability with onset decomposition temperatures greater than 100 °C. For this series we find that the N5− ion can coordinate to the metal cation through either ionic or covalent interactions, and is stabilized through hydrogen-bonding interactions with water. Given their energetic properties and stability, pentazole–metal complexes might potentially serve as a new class of high-energy density materials19 or enable the development of such materials containing only nitrogen20,21,22,23. We also anticipate that the adaptability of the N5− ion in terms of its bonding interactions will enable the exploration of inorganic nitrogen analogues of metallocenes24 and other unusual polynitrogen complexes.
Zhang C., Yang C., Hu B., Yu C., Zheng Z., Sun C.
2017-03-22 citations by CoLab: 132 Abstract  
The reactions of (N5 )6 (H3 O)3 (NH4 )4 Cl with Co(NO3 )2 ⋅6 H2 O at room temperature yielded Co(N5 )2 (H2 O)4 ⋅4 H2 O as an air-stable orange metal complex. The structure, as determined by single-crystal X-ray diffraction, has two planar cyclo-N5- rings and four bound water molecules symmetrically positioned around the central metal ion. Thermal analysis demonstrated the explosive properties of the material.
Christe K.O.
Science scimago Q1 wos Q1 Open Access
2017-01-27 citations by CoLab: 93 PDF Abstract  
A cyclo -N 5 − anion has been synthesized as a stable salt and characterized
Zhang C., Sun C., Hu B., Yu C., Lu M.
Science scimago Q1 wos Q1 Open Access
2017-01-27 citations by CoLab: 441 PDF Abstract  
A salty route to an all-nitrogen ring The flip side of the robust stability of N 2 is the instability of any larger molecules composed exclusively of nitrogen. These molecules nonetheless remain enticing targets for explosive and propellant applications. Zhang et al. successfully prepared the pentazolate ion, a negatively charged ring of five nitrogens, by oxidative cleavage of a C–N bond in an aryl-substituted precursor (see the Perspective by Christe). The molecule was stabilized and isolated in the solid state as a hydrated ammonium chloride salt. Spectroscopic and crystallographic characterization confirmed the ring's planar geometry. Science , this issue p. 374 ; see also p. 351
Steele B.A., Stavrou E., Crowhurst J.C., Zaug J.M., Prakapenka V.B., Oleynik I.I.
Chemistry of Materials scimago Q1 wos Q1
2016-12-19 citations by CoLab: 204 Abstract  
The pentazolates, the last all-nitrogen members of the azole series, have been notoriously elusive for the last hundred years despite enormous efforts to make these compounds in either gas or condensed phases. Here, we report a successful synthesis of a solid state compound consisting of isolated pentazolate anions N5–, which is achieved by compressing and laser heating cesium azide (CsN3) mixed with N2 cryogenic liquid in a diamond anvil cell. The experiment was guided by theory, which predicted the transformation of the mixture at high pressures to a new compound, cesium pentazolate salt (CsN5). Electron transfer from Cs atoms to N5 rings enables both aromaticity in the pentazolates as well as ionic bonding in the CsN5 crystal. This work provides critical insight into the role of extreme conditions in exploring unusual bonding routes that ultimately lead to the formation of novel high nitrogen content species.
Bazanov B., Geiger U., Carmieli R., Grinstein D., Welner S., Haas Y.
2016-10-06 citations by CoLab: 90 Abstract  
Compelling evidence has been found for the formation and direct detection of the cyclopentazole anion (cyclo-N5- ) in solution. The anion was prepared from phenylpentazole in two steps: reduction by an alkali metal to form the phenylpentazole radical anion, followed by thermal dissociation to yield cyclo-N5- . The reaction solution was analyzed by HPLC coupled with negative mode mass spectrometry. A signal with m/z 70 was eluted about 2.1 min after injection of the sample. Its identification as N5 was supported by single and double labeling with 15 N, which yielded signals at m/z=71 and 72, respectively, with identical retention times in the HPLC column. MS/MS analysis of the m/z=70 signal revealed a dissociation product with m/z=42, which can be assigned to N3- . To our knowledge this is the first preparation of cyclo-N5- in the bulk. The compound is indefinitely stable at temperatures below -40 °C, and has a half-life of a few minutes at room temperature.
Choi C., Yoo H., Goh E.M., Cho S.G., Jung Y.
Journal of Physical Chemistry A scimago Q2 wos Q2
2016-06-14 citations by CoLab: 33 Abstract  
We have studied molecular structures and kinetic stabilities of M(N5)3 (M = Sc, Y) and M(N5)4 (M = Ti, Zr, Hf) complexes theoretically. All of these compounds are found to be stable with more than a 13 kcal/mol of kinetic barrier. In particular, Ti(N5)4 showed the largest dissociation energy of 173.0 kcal/mol and thermodynamic stability. This complex had a high nitrogen content (85% by weight), and a significantly high nitrogen to metal ratio (20:1) among the neutral M(N5)n species studied here and in the literature. Ti(N5)4 is thus forecasted to be a good candidate for a nitrogen-rich high-energy density material (HEDM). We reveal in further detail using ab initio molecular dynamics simulations that the dissociation pathways of M(N5)n involve the rearrangements of the bonding configurations before dissociation.
Steele B.A., Oleynik I.I.
Chemical Physics Letters scimago Q2 wos Q1
2016-01-01 citations by CoLab: 128 Abstract  
Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is stabilized in the condensed phase by sodium Na+ cations at pressures exceeding 20 GPa, and becomes metastable upon release of pressure. The sodium azide (NaN3) precursor is predicted to undergo a chemical transformation above 50 GPa into sodium pentazolates NaN5 and Na2N5. The calculated Raman spectrum of NaN5 is in agreement with the experimental Raman spectrum of a previously unidentified substance appearing upon compression and heating of NaN3.
Zhang C., Sun C., Hu B., Lu M.
Journal of Energetic Materials scimago Q2 wos Q3
2015-11-16 citations by CoLab: 23 Abstract  
A series of mono-, di- and tri-substituted arylpentazoles were obtained via different synthetic routes. The effects of the number and position of the substituents on the arylpentazoles stability have been investigated at different temperatures. Investigators used electrospray ionization tandem mass spectrometry to infer the decomposition pathway of arylpentazoles. The article examines the relationship between the arylpentazole stability and the relative intensity of the generated pentazolate anion.
Zhang X., Yang J., Lu M., Gong X.
RSC Advances scimago Q1 wos Q2 Open Access
2015-02-17 citations by CoLab: 24 PDF Abstract  
The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.
Hirshberg B., Gerber R.B., Krylov A.I.
Nature Chemistry scimago Q1 wos Q1
2013-12-15 citations by CoLab: 167 Abstract  
Nitrogen, one of the most abundant elements in nature, forms the highly stable N2 molecule in its elemental state. In contrast, polynitrogen compounds comprising only nitrogen atoms are rare, and no molecular crystal made of these compounds has been prepared. Here, we predict the existence of such a molecular solid, consisting of N8 molecules, that is metastable even at ambient pressure. In the solid state, the N8 monomers retain the same structure and bonding pattern as those they adopt in the gas phase. The interactions that bind N8 molecules together are weak van der Waals and electrostatic forces. The solid is, according to calculations, more stable than a previously reported polymeric nitrogen solid, including at low pressure (below 20 GPa). The structure and properties of the N8 molecular crystal are discussed and a possible preparation strategy is suggested.
Fehlhammer W.P., Beck W.
2013-06-04 citations by CoLab: 77 Abstract  
With Sharpless' and Meldal's discovery of the immensely supportive effect that metal catalysis has on Huisgen's classical 1, 3-dipolar cycloaddition, azides (RN3) – long underappreciated in organic synthesis – suddenly got in the focus of attention as most crucial players in sensational ‘click chemistry'. Less noisy though with the same commitment and even a much broader scope of scientific topics and objectives, the inorganic azide chemistry has made just as great strides in the last few decades. This review (Part I) gives an introductory survey of the most important results, and informs about modern developments and general trends. Particular emphasis is placed on the recent successful approaches to highly unstable homoleptic azido metal complexes of the main group and early transition elements, as well as on the enormous structural versatility caused by the ‘flexidentate' N3– ligand with its unsurpassed bridging capacities. The presentation in this paper of selected compounds and reactions is meant, in a way, as a prelude to the [3+2]-cycloadditions of metal azides and related species which will be covered in-depths in Part II. A large part of the comments finally deals with applications in fields such as catalysis, high explosive performance or magnetism of metal compounds containing azide, today certainly one of the most attractive research areas world-wide.
Lu T., Chen F.
2011-12-08 citations by CoLab: 29862 Abstract  
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.
Perera S.A., Gregušová A., Bartlett R.J.
Journal of Physical Chemistry A scimago Q2 wos Q2
2009-03-09 citations by CoLab: 39 Abstract  
In the potential solution observation of the long-sought-after pentazole anion (N(5)(-)), the principal experimental tool used for detection is NMR. However, in two experiments, very different conclusions were reached. To assist in the interpretation, we report predictive level coupled-cluster results for the spin-spin coupling constants and chemical shifts for all of the key species, which include NO(3)(-), N(5)(-), HN(5), N(3)(-), and MeOC(6)H(5)N(3). In the case of the shifts, an empirical estimate based on the molecule polarity enables comparison of gas-phase and observed values with expected error bars of approximately +/-10 ppm. For the scalar couplings, the evidence is that the solution effects are modest, enabling the gas-phase values (with error bars are approximately +/-5 Hz) to be accurate. The latter supports the observation of centrally (15)N labeled N(3)(-) in the cerium(IV) ammonium nitrate (CAN) solution which could only occur if the pentazole anion had been created in the experiment, yet with too short a lifetime to be observed in NMR.
Klapötke T.M., Hammerl A.
2008-04-10 citations by CoLab: 4 Abstract  
The synthesis and isolation of N5+ salts as the third homoleptic polynitrogen species that can be isolated and handled in bulk invigorated the chemistry of polynitrogen compounds. The high energy content of polynitrogen compounds makes them ideal candidates for energetic materials. The pentazole system received special attention because several pentazole compounds are known that can be isolated and handled. Computations predict that the pentazole anion could be another polynitrogen species that can be synthesized in bulk. In the last decade, computations have aimed to predict which pentazole species are the most stable. In general, electron-donating substituents increase the decomposition barrier of the pentazole compounds. New pentazole compounds like tetrazolylpentazole, where the pentazole ring system is attached to a five-membered ring system, and the dipentazole, 1,4-bis(p-pentazolylphenyl)butane, were identified. The mechanism of the synthesis and the mechanism of decomposition of phenylpentazole were determined by a combined NMR spectroscopical and theoretical study. Attempts to cleave the pentazole ring system from phenylpentazole compounds with mass spectrometry techniques were successful but as yet free pentazole or the pentazolate anion have not been isolated.
Christe K.
2007-06-14 citations by CoLab: 154 Abstract  
An overview of our work in the areas of polynitrogen and high-nitrogen and high-oxygen chemistry is given. Areas of interest include the synthesis and characterization of novel polynitrogen ions, such as N5+ and N5−. Efforts are discussed to combine the N5+ cation with energetic counter-ions, such as N3−, NO3−, ClO4−, B(N3)4− and P(N3)6−. In the area of high-oxygen carriers, complex nitrato anions were successfully combined with tetrazolium cations to yield CO/H2O balanced ionic liquids of interest for liquid monopropellants.
Cheng J., Yang F., Wang X., Jiang S., Lu M., Xu Y.
Journal of Molecular Structure scimago Q2 wos Q2
2025-09-01 citations by CoLab: 0
Zhang D., He X., Huang M., Xiang Q.
Chemical Engineering Journal scimago Q1 wos Q1
2025-05-01 citations by CoLab: 0
Ernst M., Petrov A., Schröder M., Corzilius B., Müller C.
2025-04-27 citations by CoLab: 0 Abstract  
KurzzusammenfassungDie Umsetzung von [2.2.2]Kryptand mit den Alkalimetall‐Heptaphosphiden M3P7 (M = Na, K) führt zur Bildung der [M([2.2.2]Kryptand)][cyclo‐P5]‐Salze. Obwohl das cyclo‐P5− Anion seit den 1980er Jahren bekannt ist, wurde es bisher nur in Lösung dargestellt und gehandhabt. Durch Komplexierung des Alkalimetallkations mit [2.2.2]Kryptand erwies sich das Produkt als überraschend stabil. Cyclo‐P5−, das isolobal zum bekannten Cyclopentadienyl‐Anion ist, konnte nun erstmals in seiner unkoordinierten Form und in Gegenwart der schwach koordinierenden Kationen [M(2.2.2‐Kryptand)]+ (M = Na, K) kristallographisch charakterisiert werden. Das Ergebnis der Röntgenstrukturanalyse beweist seine planare D5h ‐Symmetrie, nicht nur als Ligand in verschiedenen Sandwich‐Komplexen, sondern auch in seiner unkoordinierten Form. Cyclo‐P5− wurde ebenfalls durch UV/Vis‐Spektroskopie in Lösung und im festen Zustand durch Raman‐ und 31P‐MAS‐NMR‐Spektroskopie charakterisiert. Die Umsetzung von [Na([2.2.2]Kryptand)][cyclo‐P5] mit LiCp* und FeCl2 ergibt [Cp*Fe(cyclo‐P5)]. Zur Untermauerung der experimentellen Ergebnisse wurden DFT‐Studien durchgeführt.
Ernst M., Petrov A., Schröder M., Corzilius B., Müller C.
2025-04-27 citations by CoLab: 0 Abstract  
AbstractThe addition of [2.2.2]cryptand to alkali metal heptaphosphides M3P7 (M = Na, K) leads to the formation of [M([2.2.2]cryptand)][cyclo‐P5] salts. Although the cyclo‐P5− anion is spectroscopically known since the 1980s, it was so far prepared and handled only in solution. By complexing the alkali metal cation with [2.2.2]cryptand, the product was found to be surprisingly stable in the solid state. Cyclo‐P5−, which is isolobal to the well‐known cyclopentadienide anion, was now characterized crystallographically for the first time in its uncoordinated form and in the presence of the weakly coordinating cations [M(2.2.2‐cryptand)]+ (M = Na, K). The structural elucidation proves its planar D5 h symmetry, not only as ligand in different sandwich complexes but also in its uncoordinated form. Cyclo‐P5− was further characterized by UV/Visis spectroscopy in solution and in the solid state by Raman and 31P MAS NMR spectroscopy. The reaction of [Na([2.2.2]cryptand)][cyclo‐P5] with LiCp* and FeCl2 yields the ferrocene derivative [Cp*Fe(cyclo‐P5)].
Chen H., Mahmood M.F., Goncharov A.F.
2025-04-26 citations by CoLab: 0 PDF Abstract  
With recent advancements in high‐pressure technologies, combined with synchrotron X‐ray diffraction, Raman spectroscopy, and density functional theory calculations, the study of crystal structures under high‐pressure conditions has progressed rapidly. Among various chemical systems, nitrides have been extensively investigated due to their potential applications as superhard materials, high‐energy‐density materials, and superconductors. In this review, we summarized the crystal structures and nitrogen polymerization behavior in nitrides synthesized in high‐pressure experiments. This overview aims to facilitate the design of new nitrides and enhance understanding of the formation pathways and structural diversity of polynitride compounds.
Zhang P., Chu Y., Zhu Y., Ma C., Ma P.
Journal of Molecular Modeling scimago Q3 wos Q3
2025-04-03 citations by CoLab: 0
Jin G., Lei C., Tang J., Cheng G., Yang H.
2025-04-01 citations by CoLab: 2 Abstract  
In this work, a new series of monocyclic compounds based on 1,2,4-oxadiazol-5(4H)-one was synthesized. The molecular structure, thermal stability and sensitivity to external stimuli for these compounds were characterized by X-ray diffraction analysis, NMR (1H and 13C) spectroscopy, IR spectroscopy, differential scanning calorimetry (DSC) and the standard BAM method. Compound 3-((2,2,2-trinitroethyl) amino)-1,2,4-oxadiazol (3) with trinitromethyl exhibits a higher decomposition temperature (Td = 143°C) than that of 3-(dinitromethyl)-1,2,4-oxadiazol-5-one (4) (Td = 76°C) reported in the literature. In addition, compound 3 exhibits lower impact sensitivities (IS) (IS = 10 J) than 4, N3-(2,2,2-Trinitroethyl)-1,2,4-oxadiazole-3,5-diamine (5) and RDX (4: 6 J; 5: 6 J; RDX: 7.4 J). Charge distribution and Hirshfeld surface were calculated to make further research on the intermolecular interaction of 3 with trinitromethyl. The difference in stability of these compounds is mainly due to the existence of intermolecular hydrogen bonds. These results indicate that compound 3 has promising application prospects as the energetic material.
Zhang J., Tang M., Yang S., Li H., Cheng G., Tang Y., Liu M.
2025-03-27 citations by CoLab: 0 Abstract  
AbstractThe cyclo‐pentazolate anion (cyclo‐N5−) has garnered significant attention as an all‐nitrogen, five‐membered‐ring ion with a high energy state and unique aromaticity. Typically, the free cyclo‐N5− anion is a highly unstable species, and its stabilization relies on strong interactions, such as a hydrogen bonding network or metal coordination. However, these interactions often compromise the independence of the anion, thus diminishing its aromaticity. Herein, we present a molecular trap designed to encapsulate and isolate cyclo‐N5− through collective weak interactions. This approach utilizes a pre‐positioned ion to subsequently displace the cyclo‐N5− anion into the cage cavity, addressing the challenge posed by the absence of strong‐interaction‐driven binding. This setup preserves the aromaticity of the anion to a significant extent, as predicted by computational studies. More importantly, the decomposition of free cyclo‐N5− within the microenvironment was directly recorded for the first time using single‐crystal X‐ray diffraction analysis.
Zhang J., Tang M., Yang S., Li H., Cheng G., Tang Y., Liu M.
2025-03-27 citations by CoLab: 0 Abstract  
AbstractThe cyclo‐pentazolate anion (cyclo‐N5−) has garnered significant attention as an all‐nitrogen, five‐membered‐ring ion with a high energy state and unique aromaticity. Typically, the free cyclo‐N5− anion is a highly unstable species, and its stabilization relies on strong interactions, such as a hydrogen bonding network or metal coordination. However, these interactions often compromise the independence of the anion, thus diminishing its aromaticity. Herein, we present a molecular trap designed to encapsulate and isolate cyclo‐N5− through collective weak interactions. This approach utilizes a pre‐positioned ion to subsequently displace the cyclo‐N5− anion into the cage cavity, addressing the challenge posed by the absence of strong‐interaction‐driven binding. This setup preserves the aromaticity of the anion to a significant extent, as predicted by computational studies. More importantly, the decomposition of free cyclo‐N5− within the microenvironment was directly recorded for the first time using single‐crystal X‐ray diffraction analysis.
Yang Y., Xu L., Wang X., Xu Z., Li T., Zhang W.
Canadian Journal of Chemistry scimago Q3 wos Q3
2025-03-22 citations by CoLab: 0 Abstract  
The long nitrogen chain compound, as a potential energetic material, exhibits remarkable explosive properties. Therefore, it is imperative to conduct an in-depth investigation into its structural characteristics and construction mechanism. Herein, a catenated N11 cation was theoretically studied. It has a relatively low sensitivity and a possible decomposition mechanism triggered by the weak N−N bonds, which agrees well with the experimental results. We proposed a synthesis mechanism involving the N−N bond formation and the two-step proton shift with energy barriers of 6.63, 57.53, and 43.81 kcal mol−1, respectively. The proton shift effectively strengthens the newly formed N−N bond while maintaining structural balance. Furthermore, a comparative reaction was studied to highlight the value of utilizing heterocyclic nitrogen structures for developing long nitrogen chain energetic compounds. These results give theoretical support for developing new high energy density materials and all-nitrogen energetic materials.
Chen L., Gao C., Zhang C., Sun C., Kong D., Hu B.
Scientific Reports scimago Q1 wos Q1 Open Access
2025-03-14 citations by CoLab: 0 PDF
Xiao G., An E., Zhang X., Tan Y., Song T., Li L., Deng P., Cao X.
Fuel scimago Q1 wos Q1
2025-03-01 citations by CoLab: 0
Yuan X., Xu Z., Lu M., Xu Y.
Materials scimago Q2 wos Q2 Open Access
2025-02-27 citations by CoLab: 0 PDF Abstract  
To explore the impact of different substituents (R) in 4-R-1,5-diaminotetrazolium cations on the performance of their pentazolate salts, five types of pentazolate salts with different groups were designed: -H, -OH, -NH2, -NH-NH2, and -N3. Quantum chemical methods were employed to deeply study the interionic interactions and detonation properties of these 4-R-1,5-diaminotetrazolium pentazolate salts. Among these five ionic compounds, the 1,5-diamino-4-hydroxytetrazolium pentazolate ([DAT-OH+] [N5−]) system exhibited the lowest interaction energy and highest stability, while the 1,5-diamino-1H-1,2,3,4-tetrazolium pentazolate ([DAT-H+] [N5−]) system was the least stable. Symmetry-adapted perturbation theory (SAPT) analysis indicated that electrostatic and dispersion effects predominantly contributed to these interactions. An independent gradient model based on Hirshfeld partition (IGMH) analysis further highlighted the interionic interaction regions, revealing extensive van der Waals interactions and the formation of N-H…N type hydrogen bonds. The hydrogen bond formed by the cyclo-N5− and hydroxyl groups was relatively strong, while other hydrogen bonds were weaker. Benefiting from a higher enthalpy of formation, the 1,5-diamino-4-azidotetrazolium pentazolate ([DAT-N3+] [N5−]) compound exhibited the highest detonation performance (D: 9295.77 m·s−1; P: 32.13 GPa), while [DAT-OH+] [N5−] also demonstrated good performance and stability (D: 8924.96 m·s−1; P: 28.85 GPa).
Yi W., Zhang Y., Zhang G., Liu X.
2025-02-24 citations by CoLab: 0 Abstract  
The new antiferromagnetic P212121-CuN10 is proposed and P212121-CuN10 exhibits excellent stability and energetic performance.

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