Two Dominant Factors Influencing the Impact Sensitivities of Nitrobenzenes and Saturated Nitro Compounds

Cao, Chenzhong; Gao, Songtao

doi:10.1021/jp074078e

Cited by 55 publications

(29 citation statements)

References 14 publications

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“…Cao and Gao [42] put forward a simple and appropriate approach to distinguish the impact sensitivities (H 50 ) of isomers, as follows, Equation 8 II:…”

Section: Methodsmentioning

confidence: 99%

Computational Investigation on the Structure and Performance of Novel 4,7-Dinitro-furazano-[3,4-d]-pyridazine Derivatives

Wang¹,

Yuan²,

Liu³

et al. 2017

Cent. Eur. J. Energ. Mater.

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Seven novel energetic 4,7-dinitro-furazano-[3,4-d]-pyridazine derivatives were designed, and their optimized structures and performances were studied by density functional theory (DFT) at B3LYP/6-311g(d,p) level. The detonation performances were estimated by the Kamlet-Jacobs equations. The results show that these compounds have high crystal densities (1.818-1.925 g·cm , and some of them exhibit higher BDEs than that of RDX (N-NO2 bond, 149.654 kJ·mol , 39.00 GPa). Otherwise, the specific impulse values of M1-M7 (266-279 s) outperform HMX (266 s) by 0-13 s, which indicates that M1-M7 may show better performance as monopropellants. It is concluded that density, heat of formation, stability, detonation performance and specific impulse of the designed compounds depend on the position and number of the N→O oxidation bonds.

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“…Cao and Gao [42] put forward a simple and appropriate approach to distinguish the impact sensitivities (H 50 ) of isomers, as follows, Equation 8 II:…”

Section: Methodsmentioning

confidence: 99%

Computational Investigation on the Structure and Performance of Novel 4,7-Dinitro-furazano-[3,4-d]-pyridazine Derivatives

Wang¹,

Yuan²,

Liu³

et al. 2017

Cent. Eur. J. Energ. Mater.

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“…N O,max and Q 2 NO 2 ,max are related to the electronic and reactivity properties of nitro groups, which are critical in the decomposition process of nitro compounds. N O,max was computed from Codessa software whereas Q 2 NO 2 ,max was calculated externally, inspired by the works of Zang [17] and Cao [61]. Besides, the electronic properties of nitro groups also strongly influence the last parameter, P Qmax−Qmin .…”

Section: Model With All Descriptorsmentioning

confidence: 99%

Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

Prana

Fayet

Rotureau

et al. 2012

Journal of Hazardous Materials

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“…In the recent years, energetic materials are widely applied to mankind, for example in civil and military field, due to its energy content and power [1][2][3][4][5]. In particular, high energy density molecules (HEDMs) perform a significant role in advanced conventional weapons, rocket propellants and in industrial applications [4][5][6][7][8][9][10][11][12]. Therefore, despite the fact that HEDMs belong to the category of most hazardous materials, their design and syntheses have been attended prime interest.…”

Section: Introductionmentioning

confidence: 99%

Novel Nitrogen‐Rich Tetrazine‐Based High Energy Density Molecules: Molecular Design and Computational Studies

Sarkar

Baishya

Mahendhiran

et al. 2017

Propellants Explo Pyrotec

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The molecular structure, thermal stability, detonation properties and impact sensitivity of nitrogen-rich tetrazine-based designed high energy density molecules are examined. The effective stability of the designed molecules in terms of electronic structure, thermal excitation, photoexcitation and in presence of water are predicted. The topography of the excited and ground state (S 1 and S 0 ) of those molecules along the CÀNO 2 bond dissociation coordinate are studied. The existence of the double minima at the S 1 state and the S 1 -S 0 intersection produces a probabilistic path for molecules B1, B2 and A1, to revert back to their respective S 0 state from the S 1 state via both radiative and non-radiative deactivation mechanism. The energy content (in terms of heats of formation), detonation velocities and detonation pressure of tetrazine-based molecules are measured. Interestingly, the thermal stability of these designed molecules is higher than the two well-known high energy density molecules: RDX and HMX. The detonation velocities and the detonation pressure of these molecules are higher than RDX, however, are lower than HMX. In addition, the safety, reliability and stability of these high energy density molecules have been measured by formulating semi-empirical equations of impact sensitivity based on linear and multiple linear regression method and the present study is ended with the discussion of most probable synthetic routes to the designed molecules.

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Two Dominant Factors Influencing the Impact Sensitivities of Nitrobenzenes and Saturated Nitro Compounds

Cited by 55 publications

References 14 publications

Computational Investigation on the Structure and Performance of Novel 4,7-Dinitro-furazano-[3,4-d]-pyridazine Derivatives

Computational Investigation on the Structure and Performance of Novel 4,7-Dinitro-furazano-[3,4-d]-pyridazine Derivatives

Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

Novel Nitrogen‐Rich Tetrazine‐Based High Energy Density Molecules: Molecular Design and Computational Studies

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