Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide

Liu, Hui; Du, Hongchen; Wang, Guixiang; Liu, Yan; Gong, Xuedong

doi:10.1007/s00894-011-1164-7

Cited by 17 publications

(2 citation statements)

References 40 publications

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“…Two sets of 298 H f Δ (g) values for 1-6 are given in Table 3. Together with cyclic nitramines, the noncyclic nitramines, nitro compounds, and two cage molecules (adamantane and urotropin) were used as the reference species in the isodesmic reactions ( Table 2, reactions [10][11][12][13][14][15][16][17][18][19]. The reactions used in Refs.…”

Section: Computational Detailsmentioning

confidence: 99%

Enthalpy of formation of CL-20

Дорофеева

Suntsova

2015

Computational and Theoretical Chemistry

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Section: Computational Detailsmentioning

confidence: 99%

Enthalpy of formation of CL-20

Дорофеева

Suntsova

2015

Computational and Theoretical Chemistry

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“…Qiu and co‐workers have used DFT to calculate thermodynamic properties of seven isomeric cyclic nitramines . Liu and co‐workers have introduced 1,3,5,7‐tetranitro‐8‐(nitromethyl)‐4‐imidazolino [4, 5‐b] 4‐imidazolino‐[4, 5‐e]pyridine and its N‐oxide 1,3,5,7‐tetranitro‐8‐ (nitromethyl)‐4‐imidazolino[4, 5‐b]4‐imidazolino‐[4, 5‐e]pyridine‐4‐ol as two new nitramine compounds that detonation performances and thermodynamic properties of these compounds have been assessed based on DFT−B3LYP/6‐31G* level . Zhao and co‐workers have also used DFT to calculate some properties of nitramine derivatives …”

Section: Introductionmentioning

confidence: 99%

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Keshavarz

Abadi

2018

ChemistrySelect

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This work introduces eight novel cyclic nitramine derivatives of energetic compounds as high performance energetic compounds. Assessments of physicothermal, detonation and combustion properties as well as sensitivities with respect to external stimuli impact, friction and shock are done for these compounds. The method of density functional theory (DFT) at B3LYP/6‐31G (d,p) as well as the best available predictive methods are used for prediction of 20 different parameters including crystal density, solid phase heat formation, Gibbs free energy of formation, activation energy, heat of sublimation, melting point, enthalpy of fusion, entropy of fusion, heat of combustion, heat of detonation, temperature of detonation, specific impulse, velocity of detonation, detonation pressure, Gurney velocity, power, brisance, heat sensitivity, impact sensitivity, friction sensitivity and shock sensitivity. These properties are compared with corresponding measured or calculated data of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) and 2,4,6,8‐tetranitro‐1H,5H‐2,4,6,8‐tetraazabicyclo [3.3.0] octane (BCHMX) as two high performance nitramines. Among the introduced cyclic nitramines, it shown that N,N‐bis(1,3,4,6‐tetranitrooctahydroimidazo[4, 5‐d]imidazol‐2‐yl) nitramide is a good candidate of high performance nitramine where its sensitivity with respect to impact, friction and shock is close to BCHMX.

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Theoretical investigations of pyridine derivatives as potential high energy density materials

Zhao

2012

J of Physical Organic Chem

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Density function theory has been employed to study pyridine derivatives at the B3LYP/6-31 G(d,p) and B3P86/6-31 G(d,p) levels. The crystal structures were obtained by molecular mechanics methods. The heats of formation (HOFs) were predicted based on the isodesmic reactions. Detonation performance was evaluated by using the Kamlet-Jacobs equations based on the calculated densities and HOFs. The thermal stability of the title compounds was investigated by the bond dissociation energies and the energy gaps (ΔE LUMOÀHOMO ) predicted. It is found that there are good linear relationships between detonation velocity, detonation pressure, and the number of nitro group. The simulation results reveal that molecule G performs similar to the famous explosive HMX and molecule D outperforms HMX. According to the quantitative standard of energetics and stability as high energy density materials, molecule D essentially satisfies this requirement. These results provide basic information for molecular design of novel high energetic density materials.

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Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide

Cited by 17 publications

References 40 publications

Enthalpy of formation of CL-20

Enthalpy of formation of CL-20

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Theoretical investigations of pyridine derivatives as potential high energy density materials

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