Premium
Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN 7
Author(s) -
Hammerl Anton,
Klapötke Thomas M.,
Nöth Heinrich,
Warchhold Markus,
Holl Gerhard
Publication year - 2003
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200300001
Subject(s) - azide , tetrazole , sodium azide , chemistry , monoclinic crystal system , valence (chemistry) , molecular geometry , molecular orbital , crystallography , recrystallization (geology) , bond length , crystal structure , computational chemistry , molecule , organic chemistry , paleontology , biology
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: CHN 7 ( 1 ): monoclinic, P1 2 1 /n 1 , a =1346.6(5), b =499.6(2), c =1360.9(5) pm, β =105.14(1) 0 , V =0.884(2) nm 3 , 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.