1,2,3-Triazolo[4,5,-e]furazano[3,4,-b]pyrazine 6-oxide-a fused heterocycle with a roving hydrogen forms a new class of insensitive energetic materials

Article abstract of DOI:10.1002/chem.201303469

The straightforward synthesis and energetic properties of a new class of energetic materials, 1,2,3-triazolo- [4,5-e]furazano[3,4-b]pyrazine 6-oxide and its energetic salts are described. They were characterized by IR and multinuclear NMR spectroscopy, elemental analysis, differential scanning calorimetry, and single-crystal X-ray diffraction are given. The X-ray structures show that in the title compound, the hydrogen atom is bonded to the nitrogen in the pyrazine ring; however, in the salts, the negative charge is associated with the triazole nitrogen. Heats of formation for all compounds were calculated with the G2 method and then combined with experimentally determined densities to obtain detonation pressures (P) and velocities (D) by using EXPLO5 program. These new materials exhibit good densities and thermal stabilities, high heats of formation, acceptable detonation properties, and are insensitive to impact.

Full text of DOI:10.1002/chem.201303469

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Supporting Information
ꢀ Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2013
1,2,3-Triazolo[4,5,-e]furazano[3,4,-b]pyrazine 6-Oxide—A Fused
Heterocycle with a Roving Hydrogen Forms a New Class of
Insensitive Energetic Materials
Venugopal Thottempudi,[a] Ping Yin,[a] Jiaheng Zhang,[a] Damon A. Parrish,[b] and
Jean’ne M. Shreeve*[a]
chem_201303759_sm_miscellaneous_information.pdf

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Table of Contents
1. X-ray crystallography of 5……………………………………………..2
3. X-ray crystallography of 6……………………………………………..7
4. Spectral data…………………………………………………………...11
5. Crystal data of 5………………………………………………………..38
6. Crystal data of 6………………………………………………………..40
1

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Single-crystal X-ray Diffraction Analysis of 5.
2

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3