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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Effects of epoxidation and nitration on ballistic properties of FOX-7 - A DFT study
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Effects of epoxidation and nitration on ballistic properties of FOX-7 - A DFT study

机译：环氧化和硝化对FOX-7弹道性能的影响-DFT研究

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摘要

1, 1-Diamino-2, 2-dinitroethylene (FOX-7) has received increasing attention since it was industrialized in the late 1990s. It has lower sensitivity and comparable performance to RDX. This paper presents ballistic properties of FOX-7, its mono and dinitro derivatives and their epoxide derivatives computationally. The structures were optimized at the B3LYP/6-31G(d, p) level and the bond lengths were calculated. The calculated data for FOX-7 are compatible with the literature one. We have investigated the bond dissociation energies of the molecules. Mulliken electro negativities (χ_M) and chemical hardness (η) were reviewed using Frontier Molecular Orbitals at HF/6-31G(d, p)//B3LYP/6-31G(d, p) theoretical level. The detonation performance analyses were done using empirical Kamlet-Jacobs equations. Additionally, power index values were calculated. All the compounds considered in the present article are powerful candidates for high energy materials.
机译：自1990年代后期工业化以来，1，1-二氨基2，2-二硝基乙烯（FOX-7）受到越来越多的关注。它具有较低的灵敏度和与RDX相当的性能。本文介绍了FOX-7及其单，二硝基衍生物及其环氧化物衍生物的弹道性质。在B3LYP / 6-31G（d，p）水平优化结构，并计算键长。 FOX-7的计算数据与文献1兼容。我们已经研究了分子的键解离能。使用Frontier分子轨道在理论水平HF / 6-31G（d，p）// B3LYP / 6-31G（d，p）上审查了Mulliken电负性（χ_M）和化学硬度（η）。使用经验Kamlet-Jacobs方程进行了爆震性能分析。另外，计算了功率指数值。本文中考虑的所有化合物都是高能材料的有力候选者。

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