Computational Aspects of Nitrogen-Rich HEDMs

Rice, Betsy M.; Byrd, Edward F. C.; Mattson, William D.

doi:10.1007/430_2006_053

Cited by 54 publications

(40 citation statements)

References 193 publications

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“…The structures of the six new compounds 5-10 are supported by IR, 1 H NMR, 13 C NMR,and 15 N NMR spectroscopic data as well as elemental analysis. In the 1 H NMR spectra, the hydrogen resonances of the -NH-NH-groups, which are attached to the nitroguanidyl group, appeared at low field (8.0-10.5 ppm).…”

Section: Resultsmentioning

confidence: 99%

“…13, 75.48, and 50.69 MHz, respectively, by using [D 6 ]DMSO as the solvent and locking solvent unless otherwise stated. Chemical shifts in 1 H and 13 C NMR spectra are reported relative to Me 4 Si and those in 15 N NMR spectra relative to MeNO 2 . The decomposition temperatures were determined by a differential scanning calorimeter (TA Instruments, model Q 10) at a scan rate of 5 8C min…”

Section: General Methodsmentioning

confidence: 99%

“…Figure 2 shows the ESP for the 0.001 electron/bohr 3 isosurface of the electron density evaluated at the B3LYP level of theory. It has recently been reported by Politzer, Murray et al, [14] and extensively used by Rice et al, [15] that the patterns of the computed ESP on the surface of molecules in general can be related to the sensitivity of the bulk material. According to Politzers theory, [14] the impact sensitivity of an energetic compound can be expressed as a function of the extent of this anomalous reversal of the strengths of the positive and negative surface potentials.…”

Section: à3mentioning

confidence: 97%

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Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Zhang

Yin

et al. 2013

Chemistry An Asian Journal

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A new class of nitroguanidyl-functionalized nitrogen-rich materials derived from 1,3,5-triazine and 1,2,4,5-tetrazine was synthesized through reactions between N-nitroso-N'-alkylguanidines and the hydrazine derivatives of 1,3,5-triazine or 1,2,4,5-tetrazine. These compounds were fully characterized using multinuclear NMR and IR spectroscopies, elemental analysis, and differential scanning calorimetry (DSC). The heats of formation for all compounds were calculated with Gaussian 03 and then combined with experimental densities to determine the detonation pressures (P) and velocities (Dv) of the energetic materials. Interestingly, some of the compounds exhibit an energetic performance (P and Dv) comparable to that of RDX, thus holding promise for application as energetic materials.

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Section: Resultsmentioning

confidence: 99%

Section: General Methodsmentioning

confidence: 99%

Section: à3mentioning

confidence: 97%

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Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Zhang

Yin

et al. 2013

Chemistry An Asian Journal

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“…Five-or six-membered nitrogen-rich heterocyclic compounds have been investigated extensively to screen for promising candidates for high-energy density materials (HEDMs) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18], as these compounds are very dense, have highly positive heats of formation (HOFs), good detonation properties, and high thermal stabilities. Among them, the heterocycle 1,3,5-triazine (or s-triazine) is an effective structural unit for synthesizing highly energetic materials due to its high nitrogen content (53.8%).…”

Section: Introductionmentioning

confidence: 99%

Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity

2012

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The heats of formation (HOFs), electronic structures, energetic properties, and thermal stabilities of a series of energetic bridged di-1,3,5-triazine derivatives with different substituents and linkages were studied using density functional theory. It was found that the groups -N(3) and -N=N- are effective structural units for improving the HOF values of the di-1,3,5-triazine derivatives. The effects of the substituents on the HOMO-LUMO gap combine with those of the bridge groups. The calculated detonation velocities and detonation pressures indicate that substituting the -ONO(2), -NF(2), or -N=N- group is very useful for enhancing the detonation performance of these derivatives. Analysis of the bond dissociation energies for several relatively weak bonds suggests that most of the derivatives have good thermal stability. On the whole, the -NH(2), -N(3), -NH-, and -CH=CH- groups are effective structural units for increasing the thermal stabilities of the derivatives. Based on detonation performance and thermal stability, nine of the compounds can be considered potential candidates for high energy density materials with reduced sensitivity.

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“…[3][4][5] So, the significant advantages such as high heats of combustion, high specific impulse, high propulsive power, as well as smokeless combustion make them very useful as explosives, propellants, and pyrotechnics. [6][7][8][9] Notable among the most promising recent developments in the chemistry of HEDM's are compounds that combine a high nitrogen content (molecular nitrogen forms the major component of the decomposition products) with a high heat of formation and insensitivity to shock, friction, and electrostatic discharge. 4-Amino-1,2,4-triazol-5-one (ATO) is high nitrogen content (56%), making it of interest for the synthesis of highly enegetic materials.…”

Section: Introductionmentioning

confidence: 99%

Preparation, Structural Investigation and Thermal Decomposition Behavior of Two High-Nitrogen Energetic Materials: ZTO·2H₂O and ZTO(phen)·H₂O

Ma¹,

Huang²,

Zhong³

et al. 2013

Bulletin of the Korean Chemical Society

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Two new high-nitrogen energetic compounds ZTO·2H 2 O and ZTO(phen)·H 2 O have been synthesized (where ZTO = 4,4-azo-1,2,4-triazol-5-one and phen = 1,10-phenanthroline). The crystal structure, elemental analysis and IR spectroscopy are presented. Compound 1 ZTO·2H 2 O crystallizes in the orthorhombic crystal system with space group Pnna and compound 2 ZTO(phen)·H 2 O in the triclinic crystal system with space group P-1. In ZTO(phen)·H 2 O, there is intermolecular hydrogen bonds between the -NH group of ZTO molecule (as donor) and N atom of phen molecule (as acceptor). Thermal decomposition process is studied by applying the differential scanning calorimetry (DSC) and thermo thermogravimetric differential analysis (TG-DTG

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Computational Aspects of Nitrogen-Rich HEDMs

Cited by 54 publications

References 193 publications

Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity

Preparation, Structural Investigation and Thermal Decomposition Behavior of Two High-Nitrogen Energetic Materials: ZTO·2H₂O and ZTO(phen)·H₂O

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Computational Aspects of Nitrogen-Rich HEDMs

Cited by 54 publications

References 193 publications

Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Insensitive Nitrogen‐Rich Materials Incorporating the Nitroguanidyl Functionality

Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity

Preparation, Structural Investigation and Thermal Decomposition Behavior of Two High-Nitrogen Energetic Materials: ZTO·2H2O and ZTO(phen)·H2O

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Preparation, Structural Investigation and Thermal Decomposition Behavior of Two High-Nitrogen Energetic Materials: ZTO·2H₂O and ZTO(phen)·H₂O