Atrans Dinitrodiazenofuroxan Isomers A DFT Treatise Lemi Turker
Abstract
Lemi Türker
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.
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