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Synthesis, Structure, Molecular Orbital Calculations and Decomposition Mechanism for Tetrazolylazide CHN 7 , its Phenyl Derivative PhCN 7 and Tetrazolylpentazole CHN 9
Author(s) -
Hammerl Anton,
Klapötke Thomas M.,
Mayer Peter,
Weigand Jan J.,
Holl Gerhard
Publication year - 2005
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.200400081
Subject(s) - derivative (finance) , decomposition , chemistry , computational chemistry , molecular orbital , stereochemistry , molecule , organic chemistry , financial economics , economics
Experimental and theoretical data for 5‐azidotetrazole CHN 7 and its phenyl derivative 5‐azido‐1‐phenyltetrazole as well as tetrazolylpentazole are reported. We discuss their syntheses, their properties and the X‐ray structures of 5‐azidotetrazole and its phenyl derivative. The decomposition reactions of tetrazolylpentazole and 5‐azidotetrazole were also investigated. We furthermore calculated the electrostatic potentials of 5‐azidotetrazole, its methyl and phenyl derivatives and of tetrazolylpentazole to determine the relative sensitivity of these compounds.