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Atrans-Dinitrodiazenofuroxan Isomers-A DFT Treatise Lemi Türker | |
Lemi Türker1  | |
[1] Middle East Technical University; | |
关键词: Diazenofuroxan ,furoxans, nitrofuroxan, high explosives, denfunctional theory, spectra.; | |
DOI : | |
来源: DOAJ |
【 摘 要 】
1,2,5-oxadiazole (furazanes) and their N-oxides are high-energy compounds. 4,4’-Dinitro-3,3’-diazenofuroxan is a powerful high-density high-explosives with performance comparable to that of other high-density high-explosives. Presently, isomers of trans-dinitrodiazenofuroxan are considered at the levels of B3LYP/6-31G (d, p) and B3LYP/cc-PVTZ. Various geometrical and quantum chemical characteristics obtained are discussed. For the density calculations and mono ionic forms of these isomers UB3LYP/6-31G(d,p) and UB3LYP/6-31+G(d) type calculations have been performed, respectively. These ionic species are also found to be stable. Calculated IR, UV-VIS and 13C spectra are discussed.
【 授权许可】
Unknown