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

Jin, Xinghui; Hu, Bingcheng; Jia, Huanqing; Liu, Zuliang; Chen, Lu

doi:10.1590/s0100-40422014000100014

Cited by 15 publications

(8 citation statements)

References 43 publications

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“…Previous studies also demonstrated it as a feasible way in estimation accurate HOFs of novel energetic materials. This is because the electronic environment of atoms in the reactants and products is very similar in isodesmic reactions, the errors of electronic correction energies can be counteracted, and then the errors of the calculated HOFs can be greatly reduced [16,17].…”

Section: Methodsmentioning

confidence: 99%

Theoretical studies on two novel series of energetic cyclic nitramines

Jin

Liu

2014

Struct Chem

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Density functional theory calculations at the B3LYP/6-31G** theoretical level were performed for two series of guanidine-fused bicyclic skeleton derivatives (B-B7 and C-C7). The heats of formation (HOFs) were calculated via isodesmic reaction; the detonation properties were evaluated using the Kamlet-Jacobs equations; the bond dissociation energies were also analyzed to investigate the thermal stability of the cyclic nitramines. The results show that all the derivatives have high positive HOFs; compounds containing -N 3 groupshave the highest HOFs, while compounds containing -NF 2 groups have the highest density and detonation properties. Taking both of the detonation properties and thermal stabilities into consideration, compounds B1, B2, B5, C3, and C5 can be considered as the potential candidate of high-energy density compounds.

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Section: Methodsmentioning

confidence: 99%

Theoretical studies on two novel series of energetic cyclic nitramines

Jin

Liu

2014

Struct Chem

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“…This phenomenon was consistent with the effect that the increasing number of nitro group will improve energetic properties effectively while it will decrease the stability of a compound evidently. 38…”

Section: Figure 6 Hofs Of the Designed Compoundsmentioning

confidence: 99%

Molecule Design and Properties of Cyclic Energetic Materials Based on Nitroguanidine and 1,1-Diamino-2,2-Dinitroethene

Xiao¹,

Jin²,

Zhou³

et al. 2018

Quim. Nova

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A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis.

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“…It can be concluded that N1 and N14 are less reactive compared to that of N8 and N13 due to the space steric effect of the nitro group and intramolecular hydrogen bonds effects [30] of O7···H2 and O22···H18. Therefore, compounds E2 (ρ = 1.91 g cm -3 ; D = 9.2 km s -1 ; P = 39.2 GPa) and E3 (ρ = 1.96 g·cm -3 ; D = 9.8 km·s -1 ; P = 44.0 GPa) [31] might be possible to be synthesized rather than compounds E4-E7. ; D = 9.8 km s -1 ; P = 44.0 GPa) were also screened as the potential high energy density compounds based on the selectivity of nitration.…”

Section: Articlementioning

confidence: 99%

Crystal Structure and Properties of 7‐Imino‐3‐Nitroimino‐2,4,6,8‐Tetraazabicyclo[3.3.0]Octane Hydrochloride

Jin

2016

Zeitschrift anorg allge chemie

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Abstract. The chemical and physical properties of the energetic intermediate 7-imino-3-nitroimino-2, 4,6,8-tetraazabicyclo[3.3.0]-octane hydrochloride (compound A) were investigated. The crystal structure and thermal behavior were measured by X-ray diffraction and TG-DTG-DSC coupling system, respectively. The electronic structure was also studied by electronic density, nature bond orbital charges, frontier molecular orbital, density of state, and electrostatic potentials. Compound A crystallizes orthorhombic in space group Pna2 1 . Thermodynamic properties indicate that it has moderate thermal sta-

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

Cited by 15 publications

References 43 publications

Theoretical studies on two novel series of energetic cyclic nitramines

Theoretical studies on two novel series of energetic cyclic nitramines

Molecule Design and Properties of Cyclic Energetic Materials Based on Nitroguanidine and 1,1-Diamino-2,2-Dinitroethene

Crystal Structure and Properties of 7‐Imino‐3‐Nitroimino‐2,4,6,8‐Tetraazabicyclo[3.3.0]Octane Hydrochloride

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