Preface

Oláh, George A.; Squire, D. R.

doi:10.1016/b978-0-12-525440-3.50005-5

Cited by 30 publications

(43 citation statements)

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“…HNB has better detonation performance than HMX, and is almost close to the famous -CL-20( ϭ 2.1 g/cm 3 , D ϭ 9.4 km/s, P ϭ 42.0 GPa), the best high energy insensitive explosive. If comparing with another famous nitroaromatic explosive TNT (s-trinitrotoluene) ( ϭ 1.64 g/cm 3 , D ϭ 6.95 km/s, P ϭ 19.0 GPa) [35], they all have better detonation performance when the number of nitro groups is not less than 3, which indicates that they are all potential energetic compounds. Among them, a successful example is TATB that has been widely applied and has become the most famous, heat-resistant and insensitive high energy material.…”

Section: Density and Energiesmentioning

confidence: 99%

Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes

Wang

Gong

2009

Int J of Quantum Chemistry

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Nitro derivatives of benzene and aminobenzenes are optimized at the DFT-B3LYP/6-31G* level. The heat of formation (⌬H f ) and crystal theoretical density () are estimated to evaluate the detonation properties using the modified Kamlet-Jacobs equations. Thermal stability and the pyrolysis mechanism of the title compounds are investigated by calculating the bond dissociation energies (BDE) at the unrestricted B3LYP/6-31G* level. The kinetic parameter and the static electronic structural parameters can be used to predict the stability and the relative magnitude of the impact sensitivity of homologues. According to the quantitative standard of the energy and the stability as an HEDC, the title compounds having more than four nitro groups satisfy this requirement.

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Section: Density and Energiesmentioning

confidence: 99%

Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes

Wang

Gong

2009

Int J of Quantum Chemistry

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“…A s well known, nitramines have important applications in both civilian and military fields for a long time [1][2][3]. This group of compounds is still an important source of explosives or propellants that possess predominantly high energy contents.…”

Section: Introductionmentioning

confidence: 99%

Periodic DFT investigation on the structure and properties of TNAD crystal

Qiu

Lin²,

et al. 2009

Int J of Quantum Chemistry

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Density function theory calculations were performed at the GGA/PW91, GGA/PBE, and LDA/CA-PZ levels to study the structures and properties of the crystalline TNAD (trans-1,4,5,8-tetranitrotetraazadecalin). The relaxed crystal structure compares well with the experimental data. Analysis on the band structures shows that the frontier energy bands are generally quite flat, and the energy gap between the highest occupied crystal orbital and the lowest unoccupied crystal orbital is about 3.4 eV, indicating that the crystal is an electrical insulator. All the atoms of TNAD make up both the lower and the higher energy bands. The projection of density of state demonstrates that the NONO 2 bond is the most reactive region of the material. The lattice energy is predicted to be Ϫ155.13 kJ/mol at the LDA/CA-PZ level, consistent with the previous studies, whereas it is underestimated by the GGA/PW91 (Ϫ70.41 kJ/ mol) and GGA/PBE (Ϫ74.33 kJ/mol). The optical properties under ambient condition were investigated, including dielectric function, absorption coefficient, and reflectivity. The calculated absorption spectra show a number of absorption peaks in the fundamental absorption region, which are believed to be associated with different exciton states. And the reflectivity spectra are mainly composed of four peak structures,

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“…The search for new energetic compounds with combined high efficiency and low sensitivity is of considerable current interest [2]. In recent years attention focused particularly on pernitrated azaheterocycles [2][3][4][5][6] which in some cases can be directly obtained by exhaustive nitration of the corresponding heterocyclic scaffolds [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

On the reaction of 3,4‐dihydropyrimidones with nitric acid. Preparation and x‐ray structure analysis of a stable nitrolic acid

Puchala

Belaj

Kappe

et al. 2001

Journal of Heterocyclic Chem

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A series of substituted 3,4-dihydro-2-pyrimidones (DHPMs) was reacted with nitric acid under different reaction conditions. Treatment of DHPMs with 50-65% nitric acid at 0 °C led to the formation of the corresponding dehydrogenated 2-pyrimidones in moderate to good yields. In contrast, reaction of one representative DHPM with 60% nitric acid at 50 °C led to an unusually stable nitrolic acid, involving a formal nitration, nitrosation, and dehydrogenation step. The molecular structure of this product was determined by X-ray crystallographic analysis

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Preface

Cited by 30 publications

References 0 publications

Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes

Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes

Periodic DFT investigation on the structure and properties of TNAD crystal

On the reaction of 3,4‐dihydropyrimidones with nitric acid. Preparation and x‐ray structure analysis of a stable nitrolic acid

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