Propellants, Explosives, Pyrotechnics, volume 28, issue 4, pages 165-173
Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7
1
2
Bundeswehr Research Institute for Materials, Fuels and Lubricants, Swisttal‐Heimertsheim
3
Großes Cent, D‐53913 Swisttal, Germany
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Publication type: Journal Article
Publication date: 2003-08-26
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor: 1.8
ISSN: 07213115, 15214087
General Chemistry
General Chemical Engineering
Abstract
The synthesis, NMR spectroscopic characterization and structure determination of highly explosive tetrazole azide, a very nitrogen-rich material (88.3% N) is reported. Tetrazole azide was prepared in high yield from the diazotation reaction of aminotetrazole, followed by treatment of the formed diazonium salt with sodium azide. Synthesis in diethylether/methanol and recrystallization from diethylether afforded colorless cubes: CHN7 (1): monoclinic, P1 21/n1, a=1346.6(5), b=499.6(2), c=1360.9(5) pm, β=105.14(1)0, V=0.884(2) nm3, Z=8, ϱ=1.670 g cm−3. The observed structural parameters (X-ray) are in good accordance with the results from molecular orbital (MO) calculations. The computed electrostatic potential (B3LYP) suggests a pronounced shock and friction sensitivity which was confirmed experimentally. Quantitative valence bond (VB) calculations were performed for the most important 21 VB structures in order to obtain the structural weights and to obtain an assessment for the importance of the various individual VB structures considered.
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Citations by publishers
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- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
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Hammerl A. et al. Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7 // Propellants, Explosives, Pyrotechnics. 2003. Vol. 28. No. 4. pp. 165-173.
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Hammerl A., Klapötke T. M., Nöth H., Warchhold M., Holl G. Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7 // Propellants, Explosives, Pyrotechnics. 2003. Vol. 28. No. 4. pp. 165-173.
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TY - JOUR
DO - 10.1002/prep.200300001
UR - https://doi.org/10.1002/prep.200300001
TI - Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7
T2 - Propellants, Explosives, Pyrotechnics
AU - Hammerl, Anton
AU - Klapötke, Thomas M.
AU - Nöth, Heinrich
AU - Warchhold, Markus
AU - Holl, Gerhard
PY - 2003
DA - 2003/08/26 00:00:00
PB - Wiley
SP - 165-173
IS - 4
VL - 28
SN - 0721-3115
SN - 1521-4087
ER -
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@article{2003_Hammerl,
author = {Anton Hammerl and Thomas M. Klapötke and Heinrich Nöth and Markus Warchhold and Gerhard Holl},
title = {Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7},
journal = {Propellants, Explosives, Pyrotechnics},
year = {2003},
volume = {28},
publisher = {Wiley},
month = {aug},
url = {https://doi.org/10.1002/prep.200300001},
number = {4},
pages = {165--173},
doi = {10.1002/prep.200300001}
}
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Hammerl, Anton, et al. “Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7.” Propellants, Explosives, Pyrotechnics, vol. 28, no. 4, Aug. 2003, pp. 165-173. https://doi.org/10.1002/prep.200300001.