N‐substituted bis(tetrazol‐5‐yl)diazenes: Synthesis, spectra, X‐ray molecular and crystal structures, and quantum‐chemical DFT calculations

Abstract

N-Substituted bis (tetrazol-5-yl) (1-phenyltetrazol-5-yl) diazene (3b) and bis(2-tert-butyltetrazol-5-yl)diazene (3d) were determined by single crystal X-ray diffraction. Molecules of these compounds are transisomers in solid. According to X-Ray data, 3b molecule is S-trans-S-trans conformer, however 3d is S-cis-Scis one. Quantum-chemical investigation of geometry and relative stability of cis-and trans-isomers and stable conformations of compounds 3a-d was carried out.

1,1′-Diamino-5,5′-azotetrazole: a nitrogen rich compound

“…1), which contain bulky organic species, a phenyl group, and a butyl group. [15][16][17][18][19][20][21][22] In addition, the small methyl group decreases the possibility of hydrogen bond forming. In contrast, 1 has a higher nitrogen content (85.7%) and more hydrogen bonds.…”