High Detonation Velocity Research Articles

High-energy-density metal nitrides with armchair chains

Polymeric nitrogen has attracted much attention owing to its possible application as an environmentally safe high-energy-density material. Based on a crystal structure search method accelerated by the use of machine learning and graph theory and on first-principles calculations, we predict a series of metal nitrides with chain-like polynitrogen (P21-AlN6, P21-GaN6, P-1-YN6, and P4/mnc-TiN8), all of which are estimated to be energetically stable below 40.8 GPa. Phonon calculations and ab initio molecular dynamics simulations at finite temperature suggest that these nitrides are dynamically stable. We find that the nitrogen in these metal nitrides can polymerize into two types of poly-N42− chains, in which the π electrons are either extended or localized. Owing to the presence of the polymerized N4 chains, these metal nitrides can store a large amount of chemical energy, which is estimated to range from 4.50 to 2.71 kJ/g. Moreover, these compounds have high detonation pressures and detonation velocities, exceeding those of conventional explosives such as TNT and HMX.

Synthesis, characterization, and crystal structure of 2-oxo-5-nitro-3-(5-nitroimino-1,3,4-oxadiazole-2-yl)-pyrazine

A novel and green energetic compound, 2-oxo-5-nitro-3-(5-nitroimino-1,3,4-oxadiazole-2-yl)-pyrazine, was designed and prepared in this study. It was identified and characterized using X-ray single-crystal diffraction, IR spectroscopy, NMR spectroscopy, mass spectrometry, differential scanning calorimetry, and elemental analysis. The newly developed compound is an insensitive booster explosive with a high detonation velocity (D ​= ​8516 ​m ​s−1), highs detonation pressure (P ​= ​31.85 ​GPa), low mechanical sensitivities (impact sensitivity: 32 ​J, friction sensitivity: > 360 ​N), and excellent thermal stability (decomposition temperature: 270 ​°C). This compound and further studies will greatly boost the application of green energetic materials with improved performance.

Computational assessment of nitrogen-enriched, stable and insensitive tris(1,2,4,5-tetrazin-3-yl)amine building block for energetic applications

In this work, we report an approach for designing a series of energetic compounds derived from nitrogen-rich tris(1,2,4,5-tetrazin-3-yl)amine backbone. Based on available synthetic method, nitrogen content (70.8%), heat of formation (1371 ​kJ·mol-1), density (1.67 ​g·cm-3), detonation parameters (7.75 ​km·s-1, 24.30 ​GPa), and experimentally reported high decomposition temperature (231 ​°C), less sensitivity to accidental impact (42 ​J) and friction (360 ​N) data, tris(1,2,4,5-tetrazin-3-yl)amine found to be an efficient building block for designing energetic materials. The explosophoric functional groups –NO2, –NH2, –ONO2, –NHNO2, and N3 were introduced in the tris(1,2,4,5-tetrazin-3-yl)amine framework to further improve energetic properties. All tris(1,2,4,5-tetrazin-3-yl)amine derivatives have a much higher heat of formation than TNT (2,4,6-trinitrotoluene) and RDX (1,3,5-trinitro-1,3,5-triazinane). Crucially, higher detonation velocities (>9.10 ​km·s-1) and detonation pressures (>35.20 ​GPa) were calculated for –NO2, –ONO2, and –NHNO2 substituted compounds compared to RDX. Considering the experimental and computed stability of tris(1,2,4,5-tetrazin-3-yl)amine towards high temperatures and mechanical stimuli, the entire designed molecules are expected to be less sensitive and stable for energetic applications. These advantages make tris(1,2,4,5-tetrazin-3-yl)amine an effective building block. There is no denying that the insertion of energetic functional groups will undoubtedly benefit the development of secondary explosives and propellants.

Use of Gas Emulsion in Blasting Project for Clearing in a Copper Mine in Southern Peru

The gasifiable emulsion is a technological and productive response to the need to reduce operating costs in the mining project, among the improvements with respect to ANFO are a higher detonation velocity (VOD), better fragmentation and reduction of nitrous fumes. In the test mining operation, a commercial explosive mixture called "Q "73 (70% emulsion and 30% ANFO) is used, where the ANFO is composed of 97% ammonium nitrate and 3% diesel, and the explosive mixture "Q "82 (80% emulsion and 20% ANFO) is also used, 7 blasting processes were carried out with a diameter of 12.25 in. in a waste area, the most characteristic rocks found in the blasting project in the copper mine in southern Peru are Toba Cristal (TC), Andesite Basaltic Propylitic (BA-PRO), Andesite Basaltic Argillic (BA-ARG). The results obtained show a reduction of the Power Factor by 1.32%, with respect to the commercial mixtures "Q "73 and "Q "82 an optimum increase in the detonation velocity of 9.92% and 0.59% was obtained, also the high-resolution images of the fumes after blasting indicate a low presence of orange fumes taking a great relevance in the mining sector on a large scale, achieving better results in the blasting phase.

Accelerating the search of CHONF-containing highly energetic materials by combinatorial library design and high-throughput screening

An advanced approach of combinatorial library design and high-throughput screening was developed to accelerate the search of CHONF-containing energetic materials with higher energy density than the current level. The combinatorial library was constructed with a large chemical space (∼105 molecules) via the fragment-based design, and four criteria, namely, oxygen-fluorine balance, detonation velocity, the drop weight impact height h50, and the synthesis difficulty, were proposed to achieve the high-throughput screening. About two thousand target molecules with some promising properties comparable to CL-20 were discovered primarily, and the effectiveness of the proposed approach was further verified by DFT calculations. Two of the top ten screened molecules have high detonation velocities approaching 9900 m/s. Besides, the relationship between structural fragments and properties was revealed based on the statistical analysis of a large number of molecules, showing the importance of featural fragments on promoting detonation performance. Hopefully, the exploration herein could enlighten new insight into the fast discovery of novel high-energy–density materials.

A Constitutive Modeling and Experimental Effect of Shock Wave on the Microstructural Sub-strengthening of Granular Copper

Micro-sized copper powder (99.95%; O≤0.3) has been shock-processed with explosives of high detonation velocities of the order of 7.5km/s to observe the structural and microstructural sub-strengthening. Axisymmetric shock-consolidation technique has been used to obtain conglomerates of granular Cu. The technique involves the cylindrical compaction system wherein the explosive-charge is in direct proximity with the powder whereas the other uses indirect shock pressure with die-plunger geometry. Numeric simulations have been performed on with Eulerian code dynamics. The simulated results show a good agreement with the experimental observation of detonation parameters like detonation velocity, pressure, particle velocity and shock pressure in the reactive media. A pin contactor method has been utilized to calculate the detonation pressure experimentally. Wide angled x-ray diffraction studies reveal that the crystalline structure (FCC) of the shocked specimen matches with the un-shocked specimen. Field emissive scanning electron microscopic examination of the compacted specimens show a good sub-structural strengthening and complement the theoretical considerations. Laser diffraction based particle size analyzer also points towards the reduced particle size of the shock-processed specimen under high detonation velocities. Micro-hardness tests conducted under variable loads of 0.1kg, 0.05kg and 0.025kg force with diamond indenter optical micrographs indicate a high order of micro-hardness of the order of 159Hv. Nitrogen pycnometry used for the density measurement of the compacts shows that a compacted density of the order of 99.3% theoretical mean density has been achieved.

Theoretical studies of azete based high energy density materials with trinitromethane functional group

A series of azete based high energy density molecules, with trinitromethane functional group, were designed and theoretically investigated. The structure optimization, frequency calculations and bond dissociation energies of these compounds were studied using the Gaussian 09 set of programs by the DFT - B3LYP functional (aug-cc-pVDZ).The calculated values of the heat of formation and detonation properties, of these sixty five designed molecules, showed that many of them have excellent detonation properties, with a very high detonation velocity and detonation pressure, >10 km/s and 48 GPa respectively. Most of them were proved to be promising candidates as HEDMs, having thermal stability and impact sensitivity, comparable to traditional energetic molecules, RDX and HMX. From these systematic studies carried out, seventeen molecules were screened out to be the best potential candidates.

Positional isomerism for strengthening intermolecular interactions: Toward monocyclic nitramino oxadiazoles with enhanced densities and energies

Development of high-density energetic materials has drawn considerable attention because the densities significantly affect their detonation performance. Herein, we propose an effective strategy based on positional isomerism for enhancing the densities of pre-existing energetic materials by optimizing their structures to reinforce intermolecular interactions. By applying this strategy, we design and synthesize 2-amino-5-nitramino-1,3,4-oxadiazole (2), a suitable isomer of 3-amino-5-nitramino-1,2,4-oxadiazole (1). This isomer is the first example of a monocyclic nitramino 1,3,4-oxadiazole reported to date. Single-crystal X-ray diffraction reveals that the isomer has a high crystal density (1.938 g cm−3 at 110 K), which is 0.083 g cm−3 greater than that of the original material (1, 1.855 g cm−3 at 110 K). Mechanistic studies confirmed that the isomer possesses stronger intermolecular hydrogen-bonding and π − π interactions, resulting in denser stacking, smaller cell volume, and thus, higher density. Remarkably, the isomer has a very short intermolecular hydrogen bond (1.956 Å), which is significantly shorter than that of 1 (2.133 Å) and other representative strongly hydrogen-bonded energetic materials such as 2,4,6-triamino-1,3,5-trinitrobenzene (TATB, 2.239 Å) and 1,1-diamino-2,2-dinitroethylene (FOX-7, 2.143 Å). Moreover, this strategy can be applied to its energetic salts. The higher densities of the isomer and its salts endow better detonation performance. Particularly, the detonation velocity of the isomer is more than 400 m s−1 higher than that of the original material (8668 m s−1 for 2 vs 8250 m s−1 for 1). Meanwhile, the hydroxylammonium salt 2b exhibits a high detonation velocity of 9087 m s−1, which is superior to that of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX).

On the Disintegration of A1050/Ni201 Explosively Welded Clads Induced by Long-Term Annealing.

The paper presents the microstructure and phase composition of the interface zone formed in the explosive welding process between technically pure aluminum and nickel. Low and high detonation velocities of 2000 and 2800 m/s were applied to expose the differences of the welded zone directly after the joining as well as subsequent long-term annealing. The large amount of the melted areas was observed composed of a variety of Al-Ni type intermetallics; however, the morphology varied from nearly flat to wavy with increasing detonation velocity. The applied heat treatment at 500 °C has resulted in the formation of Al3Ni and Al3Ni2 layers, which in the first stages of growth preserved the initial interface morphology. Due to the large differences in Al and Ni diffusivities, the porosity formation occurred for both types of clads. Faster consumption of Al3Ni phase at the expense of the growing Al3Ni2 phase, characterized by strong crystallographic texture, has been observed only for the weld obtained at low detonation velocity. As a result of the extended annealing time, the disintegration of the bond occurred due to crack propagation located at the A1050/Al3Ni2 interface.

Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation

AbstractThe search for coplanar high‐energy insensitive explosives is a new direction in the research of energetic materials. A series of coplanar compounds based on the [1,2,4]triazolo[4,3‐b][1,2,4]triazine skeleton (ATTZ) were designed and studied using density functional theory. The research content includes density, detonation performance, shock sensitivity, bond‐dissociation energy, thermodynamic properties, and electrostatic potential. The formation of intramolecular hydrogen bonds between the energetic groups connected by these coplanar compounds and the introduction of coordinated oxygen on the parent to improve detonation performance are the highlights of this study. The results show that most of the compounds have good density, low sensitivity, and excellent detonation performance. And compound A11 shows a high density (d = 1.93 g/cm3), detonation velocity (D = 9.12 km/s1), and explosion pressure (P = 38.41 GPa), with the bond dissociation energy value of 253.4 kJ/mol. Designing coplanar compounds is an efficient approach to explore high‐energy insensitive explosives.

Energetic compounds based on a new fused triazolo[4,5-d]pyridazine ring: Nitroimino lights up energetic performance

The difference between nitroimino and nitroamino in compound 5. • A new triazolo[4,5–d]pyridazine fused ring was synthesized. • A different method was found to synthesize the pyridazine fused ring. • The nitroimino group has a low ESP and forms strong HB and π-π interactions. • The properties of compounds 7 and 8 are comparable to those of HMX. • The synthesis of 5 is cost effective and can be extended to gram-scale (2 g). A series of highly energetic materials with good detonation performance, high density and low impact sensitivity based on a new triazolo[4,5–d]pyridazine fused ring was synthesized and characterized. 4-Nitroamino-7-nitroimino-triazolo[4,5–d]pyridazine ( 5 ) was characterized by single crystal X-ray structure analysis, which shows that the proton of one nitroamino group was transferred to the pyridazine ring forming a nitroimino moiety. The electrostatic potential (ESP) of 5 shows the nitroimino group has the lowest negative value, while the nitroamino area has a high positive value. The analysis of NCI plots indicates strong intramolecular hydrogen bonds (HB) and π-π interactions which arise from the newly formed nitroimino group. This supports that the rearrangement of the nitroamino group to form the nitroimino moiety lowers the impact sensitivity. Compound 5 ·H 2 O exhibits face-to-face packing, which gives rise to a relatively high density of 1.87 g cm −3 and a low impact sensitivity of 18 J. Its hydrazinium and hydroxylammonium salts have high detonation velocities of 9351 m s −1 and 9307 m s −1 , respectively. Their impact and friction sensitivities (7 J, 120 N and 8 J, 160 N) are similar to HMX. This proclivity for rearrangement by a nitroamino group provides new insight into the design of next generation high energy density materials.

3,5-difluoro-2,4,6-trinitroanisole: promising melt-cast insensitive explosives instead of TNT

ABSTRACT Finding new melt-cast explosives with desired properties to replace 2,4,6-trinitrotoluene (TNT) has been intensely-pursued in recent decades. However, the contradiction among high energy, low mechanical sensitivity and low-melting makes the innovation of insensitive high-energy-density melt-cast explosives an enormous challenge, so the melt-cast explosives of comprehensive properties better than TNT has not been found. Here, we show a new way to design melt-cast insensitive energetic compound by the introduction of C-F into nitroaromatics. This as-synthesized energetic compound exhibits excellent performance with a high-measured density of 1.81 g cm−3, high thermal decomposition temperature (>300°C), high detonation velocity of 8.54 km s−1, appropriate melting point (82°C) and low viscosity(6200 mpa·S), and extremely low mechanical sensitivities (impact sensitivity, >60 J, and friction sensitivity, >360 N), superior to those of current melt-cast explosives, such as TNT and 2,4-dinitroanisole (DNAN).

Theoretical Studies on the Performance of HMX with Different Energetic Groups.

Forty nitramines by incorporating −C=O, −NH2, −N3, −NF2, −NHNO2, −NHNH2, −NO2, −ONO2, −C(NO2)3, and −CH(NO2)2 groups based on a 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) framework were designed. Their electronic structures, heats of formation (HOFs), detonation properties, thermal stabilities, electrostatic potential, and thermodynamic properties were systematically investigated by density functional theory. The comprehensive relationships between the structures and performance of different substituents were studied. Results indicate that −C(NO2)3 has the greatest effect on improvement of HOFs among the whole substituted groups. Thermodynamic parameters, such as standard molar heat capacity (Cp,mθ), standard molar entropy (Smθ), and standard molar enthalpy (Hmθ), of all designed compounds increase with the increasing number of energetic groups, and the volumes of energetic groups have a great influence on standard molar enthalpy. Except for −NH2(R1), −NHNH2(R5), and B3, all of the designed compounds have higher detonation velocities and pressures than HMX. Among them, E7 exhibits an extraordinarily high detonation performance (D = 10.89 km s–1, P = 57.3 GPa), E1 exhibits a relatively poor detonation performance (D = 8.93 km s–1, P = 35.5 GPa), and −NF2 and −C(NO2)3 are the best ones in increasing the density by more or less 12%.

Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate.

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate, BATZM·(NO3)2 or C5H10N82+·2NO3-, was synthesized and its crystal structure determined by single-crystal X-ray diffraction. It crystallizes in the space group Pbcn (orthorhombic) with Z = 4. BATZM·(NO3)2 is a V-shaped molecule where hydrogen bonds form a two-dimensional corrugated sheet with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m) of BATZM·(NO3)2 was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 366.14 J K-1 mol-1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m, HT - H298.15K and ST - S298.15K of BATZM·(NO3)2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·(NO3)2 has a higher detonation velocity (7927.47 ± 3.63 m s-1) and detonation pressure (27.50 ± 0.03 GPa) than 2,4,6-trinitrotoluene (TNT). The above results for BATZM·(NO3)2 are compared with those of bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dihydrochloride (BATZM·Cl2), and the effect of nitrate formation is discussed.

Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−

AbstractDensity functional theory (DFT) methods with B3LYP/6‐311++g(d,p) level of theory were employed to study two poly‐nitrogen salts N5+N3− and N5+N5−. The optimized geometries and thermochemical parameters, frontier molecular orbitals, molecular electrostatic potential, and predicted infrared (IR) spectra were calculated for inspecting the molecular stabilities, electronic structures, and chemical reactivity. The energetic properties including densities, solid state heats of formation, heats of detonation, detonation velocities, and detonation pressures of N5+N3− and N5+N5− were also calculated. Results show that the planar N5+N3− and N5+N5− have higher heats of formation (>1000 kJ mol−1) than that of HMX (116.1 kJ mol−1) and CL‐20 (365.4 kJ mol−1). The detonation velocity of N5+N3− is 9.29 km s−1, which is comparable with HMX (9.22 km s−1). Especially, N5+N5− has a higher detonation velocity (10.21 km s−1) than HMX and CL‐20, which means it could be an excellent high‐energy‐density material (HEDM). However, they have a very small energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), which predicts that they have poor stabilities.

Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP

A series of new derivatives of cage 2,4,6,8,10,12,13,14,15-nanonitro-2,4,6,8,10,12,13,14, 15-nanoazaheptacyclo[5.5.1.13,11,15,9] pentadecane (NNNAHP) were designed by incorporating combination of heterocyclic and non-heterocyclic substituents and studied by using density functional theory. The results indicate that the -tetrazine and -N(NO2)2 are very beneficial structural fragments to increase their heat of formation. The introduction of different heterocyclic and non-heterocyclic groups can produce different effects on different properties: large densities (1.88-2.06gcm-3), high detonation velocities (8.17-9.83kms-1), excellent detonation pressures (30.55-46.02GPa), and outstanding heat of detonations (1169.80-1637.19calg-1). The analysis of bond dissociation energy values show that the N(cage)-NO2 is the weakest bond, and it may turn into a trigger bond during detonation. Almost all the derivatives are thermally more stable than the parent compound. All the substituted derivatives are insensitive as compared with the parent compound. According to excellent detonation properties, high thermal stability, and good insensitivity, 10 compounds may be chosen as potential high-energy density compounds.

Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride.

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM·Cl2 or C5H10N82+·2Cl-) was synthesized and crystallized, and the crystal structure was characterized by single-crystal X-ray diffraction; it belongs to the space group C2/c (monoclinic) with Z = 4. The structure of BATZM·Cl2 can be described as a V-shaped molecule with reasonable chemical geometry and no disorder, and its one-dimensional structure can be described as a rhombic helix. The specific molar heat capacity (Cp,m) of BATZM·Cl2 was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 276.18 J K-1 mol-1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m, HT - H298.15K and ST - S298.15K of BATZM·Cl2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM·Cl2 were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·Cl2 has a higher detonation velocity (7143.60 ± 3.66 m s-1) and detonation pressure (21.49 ± 0.03 GPa) than TNT. The above results for BATZM·Cl2 are compared with those of bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and the effect of salt formation on them is discussed.

Balancing good oxygen balance and high heat of formation by incorporating of -C(NO2)2F Moiety and Tetrazole into Furoxan block

It is of great significance to balance energy capability and molecular stability via structural modulation. By combining of oxygen-rich fluorodinitromethyl moiety and nitrogen-rich tetrazole ring, a superior energetic material, 3-(1H-tetrazol-5-yl)-4-fluorodinitromethylfuroxan (FTFO), was synthesized and fully characterized by IR and NMR spectra, elemental analysis, differential scanning calorimetry (DSC). Comprehensive single-crystal analysis reveals the key role of hydrogen bonds, short contacts, as well as π-π interactions in the formation of 1D molecular chain, 2D molecular layer and 3D stacking of FTFO, respectively. The interesting structure results in desirable high heat of formation (326.4 kJ mol−1), good oxygen balance (−11.6%) and high density (1.89 g cm−3), which further lead to the expected performances including high detonation velocity (8923 m s−1) and detonation pressure (36.3 GPa). These fascinating properties make it attractive in the application of solid rocket propellants and high-performing explosives.

Metal-Free Hexagonal Perovskite High-Energetic Materials with NH3OH+/NH2NH3+ as B-Site Cations

Abstract Designing and synthesizing more advanced high-energetic materials for practical use via a simple synthetic route are two of the most important issues for the development of energetic materials. Through an elaborate design and rationally selected molecular components, two new metal-free hexagonal perovskite compounds, which are named as DAP-6 and DAP-7 with a general formula of (H2dabco)B(ClO4)3 (H2dabco2+ = 1,4-diazabicyclo[2.2.2]octane-1,4-diium), were fabricated via an easily scaled-up synthetic route using NH3OH+ and NH2NH3+ as B-site cations, respectively. Compared with their NH4+ analog ((H2dabco)(NH4)(ClO4)3; DAP-4), which has a cubic perovskite structure, DAP-6 and DAP-7 have higher crystal densities and enthalpies of formation, thus exhibiting higher calculated detonation performances. Specifically, DAP-7 has an ultrahigh thermal stability (decomposition temperatures (Td) = 375.3 °C), a high detonation velocity (D = 8.883 km·s−1), and a high detonation pressure (P = 35.8 GPa); therefore, it exhibits potential as a heat-resistant explosive. Similarly, DAP-6 has a high thermal stability (Td = 245.9 °C) and excellent detonation performance (D = 9.123 km·s−1, P = 38.1 GPa). Nevertheless, it also possesses a remarkably high detonation heat (Q = 6.35 kJ·g−1) and specific impulse (Isp = 265.3 s), which is superior to that of hexanitrohexaazaisowurtzitane (CL-20; Q = 6.23 kJ·g−1, Isp = 264.8 s). Thus, DAP-6 can serve as a promising high-performance energetic material for practical use.

Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment.

A series of energetic compounds were derived from [1,2,4]triazolo[1,5-a][1,3,5]triazine and azo-bridged fused backbone by introducing the -NO2, -NHNO2, -ONO2, -N3, and -NH2 explosophoric groups. The influence of explosophoric groups on energetic properties has been explored. All the compounds exhibit positive energy content (34.4-1955.4kJ/mol) and densities (1.71-1.99g/cm3) subject to fused triazole and triazine framework and various functional groups. The designed compounds with -NHNO2, -ONO2, and -NO2 functional groups possess high detonation velocities (8.23-9.00km/s), pressures (30.94-37.68GPa), Gurney velocities (2.70-2.88km/s), and power index (109-131%) superior to TNT (6.94m/s, 22.0GPa, 2.37km/s, and 118%) and comparable with RDX (8.60km/s, 33.92GPa, 2.93km/s, and 169%) and HMX (8.90km/s, 38.39GPa, 2.97km/s, and 169%). Based on high nitrogen and energy content, performance parameters, and sensitivity data, the designed compounds show high potential to be used as energetic materials. Graphical abstract.