Synthesis, structure, molecular orbital calculations and decomposition mechanism for tetrazolylazide CHN7, its phenyl derivative PhCN7 and tetrazolylpentazole CHN9

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Abstract

Experimental and theoretical data for 5-azidotetrazole CHN7 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.

External IDs

WOS 000227571200003
Scopus 23844441928

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