Comparative study of electronic structure, optical properties, lattice dynamics and thermal expansion behaviour of energetic ammonium and potassium dinitramide salts

Jharapla, Prathap Kumar; Vaitheeswaran, G.; Gupta, Mayanak K.; Mittal, R.

doi:10.1016/j.matchemphys.2021.124645

Cited by 4 publications

(2 citation statements)

References 60 publications

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“…The discovery of new energetic materials (EMs) is one of the growing topics in the field of materials science. − One of the long-term objectives in this field is how to design and synthesize new energetic compounds with high energy, good safety, and high thermal stability. − Recent advances have shown that conjugated skeletons, strong intramolecular hydrogen bonds, and π–π interactions, which are structural features of traditional heat-resistant and insensitive EMs such as 1,3,5-triamino-2,4,6-trinitro-benzene (TATB) and 2,6-diamino-3,5-dinitro-pyrazine-1-oxide (LLM-105), contribute to the low sensitivity and high thermal stability of EMs. − Besides, NN/N–N bonds and nitro groups can increase the density and positive heat of formation (Δ H f ) and lead to the high energy density of EMs such as 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB), 1,5-diaminotetrazole-4N-oxide (SYX-9), and 2,2′-azo-bis(5-azidotetrazole) . The group of Prof. Ganapathy Vaitheeswaran made some constructive investigations by using calculation methods based on well-known EMs such as ammonium dinitramide (ADN), potassium dinitramide (KDN), 5-aminotetrazole (5-AT), 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (DNBTO), 4,4′-bis(nitramino)azofurazan (DNAF), and octanitrocubane (ONC), which also support the above rules. − Bicyclic azolo azines constitute a family of nitrogen-rich conjugated 5/6-fused rings that allow all of the above structural features in one molecule, making them popular building blocks to construct new low-sensitivity and high-energy materials. For example, several reported materials such as 4-amino-3,7,8-trinitropyrazolo-[5,1- c ][1,2,4]triazine ( I , PTX, Figure a), , 4-amino-3,7-dinitrotriazolo-[5,1- c ][1,2,4]triazine ( II , DPX-26 or TTX), , and 6,8-diamino-7-nitrotetrazolo-[1,5- b ]pyridazine ( III ) have shown a good balance between energy and safety.…”

Section: Introductionmentioning

confidence: 99%

Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks

Sitong

Song

et al. 2023

Crystal Growth & Design

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In this work, a combined strategy of bridging two tetrazolo[1,5-b]pyridazine rings and introducing intramolecular hydrogen bonds (N–H···O) with a hydrazo group was developed to construct a new high-energy and heat-resistant energetic compound named 6,6′-hydrazo-bis(8-amino-7-nitrotetrazolo[1,5-b]pyridazine) (1). Its dehydrogenated derivative 6,6′-azo-bis(8-amino-7-nitrotetrazolo[1,5-b]pyridazine) (2), which had fewer intramolecular hydrogen bonds (N–H···O), was also synthesized for comparison. Compounds 1 and 2 were characterized by high-resolution mass spectrometry, nuclear magnetic resonance, single-crystal X-ray diffraction, infrared spectroscopy, and elemental analysis. Their properties, such as densities (ρ: 1.87 g·cm–3 for 1, 1.77 g·cm–3 for 2), heat of formation values (ΔH f: 1079 kJ·mol–1 for 1, 1235 kJ·mol–1 for 2), detonation velocities (D v: 9064 m·s–1 for 1, 8429 m·s–1 for 2), detonation pressures (P: 35.2 GPa for 1, 27.8 GPa for 2), decomposition temperatures (T d: 292 °C for 1, 260 °C for 2), impact sensitivities (IS: 16 J for 1, 4 J for 2), and friction sensitivities (FS: >360 N for 1, 160 N for 2), were tested. These results suggest that compound 1 is a promising high-energy and thermally stable energetic material.

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Section: Introductionmentioning

confidence: 99%

Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks

Sitong

Song

et al. 2023

Crystal Growth & Design

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“…The traditional nitro-compounds such as trinitrotoluene ( TNT ), 1,3,5-trinitroperhydro-1,3,5-triazine ( RDX ), and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane ( HMX ) have been revealed so many properties since they were first utilized because of their unique structures. − Numerous scholars have made great efforts in the study of material composition, especially dedicated to discover the relationship between properties and structure. − The structural mechanism of fluorescent materials and the interpretation of specific structures of optical materials currently involved in many fields, such as single-molecule fluorescent probes in proteins , and small molecule fluorescent chemical sensors, − have also been given to a series of possible conformational interpretations have been proposed. It provides a valuable implementation method for the structural identification of materials in the search for matrix materials with low excited states.…”

Section: Introductionmentioning

confidence: 99%

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

et al. 2022

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High-energy materials containing azole and furazan have revealed numerous properties; however, the underlying optical properties need to be solved. Meanwhile, the uncertainty for the choice of fluorescent matrix materials and the flexible situational conditions prompted us to estimate the optical and fluorescent properties of 5,5′-dinitro-2 H ,2 H ′-3,3′-bi-1,2,4-triazole ( DNBT ), 4,4′-dinitroazolefurazan ( DNAF ), and 4,4′-dinitro-3,3′-4,3′-ter-1,2,5-oxadiazole ( DNTO ). The first-principles calculation with improved dispersion correction terms and time-dependent density functional theory were utilized to calculate the absorbance and excitation energy of DNBT , DNAF , and DNTO , as well as characterization for their crystal structure, electronic structure, molecular orbitals, and so forth, synchronously. In this work, the absorbance anisotropy of DNBT and DNTO is stronger than that of DNAF . The absorbance for each of the (0,0,1) crystal planes in the three compounds is greater than that of the other two crystal planes. Moreover, DNBT has the maximum absorbance on the (0,0,1) crystal plane. The N–N–H from DNBT and N–O–N from DNTO and DNAF are responsible for these results, while N=N in DNAF weakens the performance of N–O–N. UV–vis spectra show that the maximum absorption wavelengths λ max for DNBT , DNAF , and DNTO are 225, 228, and 201 nm, respectively. The number of five-membered rings and the coplanarity of groups in the intermolecular non-conjugation interaction potentially improve this ability due to the results from the crystal diffraction analysis. In addition, the polarization rate DNBT > DNTO > DNAF based on the molecular orbital analysis and the electrostatic potential calculation implies that the excitation energy of DNBT is less than DNTO , and the excitation energy of DNTO is less than DNAF . This work is beneficial to the expansion of energetic materials into the optical field and the accelerated application process of the related industry.

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Storage Stability of Adn: Prospects and Challenges (A Short Review)

Sehajpal,

Kumar,

Singh

et al. 2024

Int J Energetic Materials Chem Prop

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Ammonium dinitramide (ADN) is a green oxidizer that has the potential of replacing ammonium perchlorate in solid propellants and hydrazine in liquid propellants. ADN can also be used in gun propellants. Therefore, research continues to be carried out on ways to incorporate ADN in propellant compositions. Consequently, it is imperative that stable storage systems for ADN are put in place before it can be safely used in any of the aforementioned applications. The present paper gives a short review of the prospects and challenges with respect to the stable storage of ADN, such as high hygroscopicity, autocatalytic decomposition, photosensitivity, and the effect of impurities. These challenges, if mitigated, can lead to stable long-term storage of ADN.

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Comparative study of electronic structure, optical properties, lattice dynamics and thermal expansion behaviour of energetic ammonium and potassium dinitramide salts

Cited by 4 publications

References 60 publications

Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks

Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

Storage Stability of Adn: Prospects and Challenges (A Short Review)

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