Experimental and Theoretical Study of 1,5-Diamino-4-H-1,2,3,4-Tetrazolium Perchlorate

Autor:	Gregory W. Drake, Jerry A. Boatz, Ashwani Vij, Tommy Hawkins, Leslie Hall
Rok vydání:	2005
Předmět:	Diffraction Chemistry General Chemical Engineering Protonation General Chemistry Ring (chemistry) Quantum chemistry Chemical synthesis Crystallography chemistry.chemical_compound Perchlorate Computational chemistry Tetrazole Single crystal
Zdroj:	Propellants, Explosives, Pyrotechnics. 30:156-163
ISSN:	1521-4087 0721-3115
DOI:	10.1002/prep.200400098
Popis:	The synthesis and characterization of 1 ,5-diamino- 1,2,3 ,4-tetrazolium perchlorate were carried out. Experimental evidence strongly supports the protonation of a nitrogen atom of the tetrazole ring, including the structure observed in a single crystal x-ray diffraction study of the title compound. Quantum chemical calculations were performed at the CCSD(T)/6-311G(2df,p)//MP2/6-311G(d,p) level of theory to determine the relative energies of all possible N-protonated structures of the 1,5.-diamino- 1,2,3,4-tetrazole ring. The predicted geometry of the most stable isomer compares favorably with the experimentally observed structure.
Databáze:	OpenAIRE
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