A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives

Jaidann, Mounir; Roy, Sandra; Abou‐Rachid, Hakima; Lussier, Louis‐Simon

doi:10.1016/j.jhazmat.2009.10.132

Cited by 118 publications

(73 citation statements)

References 35 publications

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“…Since a high N/C ratio in the molecular framework is expected to be accompanied by a more positive ΔH f,X and therefore larger Q, as well as possibly a greater ρ, there has been a growing interest in designing and synthesizing "high nitrogen" compounds as potential explosives [25,[30][31][32][33][34][35][36][37].…”

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confidence: 99%

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Nitro Groups vs. N-Oxide Linkages: Effects Upon Some Key Determinants of Detonation Performance

Politzer¹,

Murray²

2017

Cent. Eur. J. Energ. Mater.

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Abstract:Increasing the nitrogen/carbon ratios in the molecular frameworks of C,H,N,O explosives has attracted considerable attention because it tends to result in more positive heats of formation and often greater densities. In conjunction with this, there has been a growing interest in N-oxide linkages,, as another source of oxygen in these compounds, in addition to or even possibly replacing NO2 groups. In this study, for a series of polyazines and polyazoles, we have compared the effects of introducing a single N-oxide linkage or NO2 group upon key properties that affect detonation velocity and detonation pressure. We found that: (1) The heats of formation per gram of compound, which is what is relevant for this purpose, are almost always higher for the N-oxides. (2) The nitro derivatives have greater densities and detonation heat releases. In relation to the latter, it must be kept in mind that increasing detonation heat release tends to be accompanied by increasing sensitivity. (3) The N-oxides produce more moles of gaseous detonation products per gram of compound.

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confidence: 99%

“…In recent years, N-oxides have in fact attracted a great deal of interest as energetic materials [31,32,[34][35][36][37][52][53][54][55][56][57][58][59]. With the current emphasis upon high N/C ratios, there are more nitrogens in the molecular frameworks that are available for forming N-oxides.…”

mentioning

confidence: 99%

Nitro Groups vs. N-Oxide Linkages: Effects Upon Some Key Determinants of Detonation Performance

Politzer¹,

Murray²

2017

Cent. Eur. J. Energ. Mater.

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“…43,44 The detonation velocity and detonation pressure were estimated by the empirical Kamlet-Jacobs equations: 45 (6) and (7) where ρ is the loaded density of the explosive (g cm Table 1. 23, 41 The value of ρ can be calculated as M/V, where M is the molecular mass (g mol −1 ), and V is the volume defined as the space inside a cloud of electron density of 0.001 e Bohr −3 . However, the results for ρ obtained using this equation may have significant errors for some systems, such as molecules that can form strong hydrogen bonds.…”

Section: Methodsmentioning

confidence: 99%

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Jin¹,

Hu²,

Jia³

et al. 2014

Quím. Nova

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n (n = 1-6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet-Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1-E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

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“…However, delocalized bonds which are separated in an aromatic molecule or cage structure, ordinarily cause errors in an isodesmic reaction. In order to obtain an accurate enthalpy of formation, the conjugated ring structure of the pyrazole was reserved and the isodesmic reaction of the azo compound was carried out according to AbouRachid (Scheme 4) [32]. The isodesmic reaction of ABDNP was designed as shown in Scheme 6.…”

Section: Theoretical Studymentioning

confidence: 99%

Synthesis, Structure and Energetic Properties of a Catenated N6, Polynitro Compound: 1,1'-Azobis(3,5-Dinitropyrazole)

Li¹,

Shu²,

Wang³

et al. 2017

Cent. Eur. J. Energ. Mater.

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A nitrogen-rich, polynitro energetic compound with an N,N-azo linkage, 1,1'-azobis(3,5-dinitropyrazole) (ABDNP), has been synthesized by an oxidative coupling reaction of 1-amino-3,5-dinitropyrazole with different oxidizing agents. The target compound was characterized by IR spectroscopy, 1 H and 13 C nuclear magnetic resonance spectroscopy, elemental analysis, mass spectra, X-ray diffraction and differential scanning calorimetry (DSC). The DSC results show that 1,1'-azobis(3,5-dinitropyrazole) decomposes at a relatively high onset temperature (202.9 °C), which indicates that 1,1'-azobis(3,5-dinitropyrazole) has acceptable thermal stability. The energetic properties were obtained, with a measured density and heat of formation matched by theoretically computed values based on the B3LYP method.

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A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives

Cited by 118 publications

References 35 publications

Nitro Groups vs. N-Oxide Linkages: Effects Upon Some Key Determinants of Detonation Performance

Nitro Groups vs. N-Oxide Linkages: Effects Upon Some Key Determinants of Detonation Performance

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Synthesis, Structure and Energetic Properties of a Catenated N6, Polynitro Compound: 1,1'-Azobis(3,5-Dinitropyrazole)

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