Details

Autor(en) / Beteiligte

• Lemi Türker

Titel

Atrans-Dinitrodiazenofuroxan Isomers-A DFT Treatise Lemi Türker

Ist Teil von

• To Chemistry Journal, 2019-08, Vol.3

Ort / Verlag

PURKH

Erscheinungsjahr

2019

Link zum Volltext

Quelle

EZB Free E-Journals

Beschreibungen/Notizen

• 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.