Atrans-Dinitrodiazenofuroxan Isomers-A DFT Treatise Lemi Türker

  • Lemi Türker Middle East Technical University
Keywords: Diazenofuroxan , furoxans, nitrofuroxan, high explosives, denfunctional theory, spectra.

Abstract

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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Author Biography

Lemi Türker, Middle East Technical University

Middle East Technical University, Department of Chemistry, Üniversiteler, Eskişehir Yolu No:1, 06800 Çankaya/Ankara

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Published
2019-08-30
How to Cite
Türker, L. (2019). Atrans-Dinitrodiazenofuroxan Isomers-A DFT Treatise Lemi Türker. To Chemistry Journal, 3, 72-84. Retrieved from http://purkh.com/index.php/tochem/article/view/426
Section
Research Articles