Tetrazolylpentazoles: nitrogen-rich compounds.

Tetrazolylpentazole was identified as an intermediate in the reaction of tetrazolediazonium chloride with lithium azide by low-temperature (15)N NMR spectroscopy. The decomposition of (15)N-labeled tetrazolylpentazole to form (15)N-labeled tetrazoleazides and dinitrogen was followed by low-temperature (15)N NMR spectroscopy. The structures of the species involved in this decomposition were optimized at different levels of theory, and the structures of the transition states were identified. The activation barriers for the decomposition were calculated at different levels of theory.