Experimental and theoretical study of 1,5-diamino-4-H-1,2,3,4-tetrazolium perchlorate

被引：65

作者：

Drake, GW ^{[1
]}

Hawkins, TW ^{[1
]}

Boatz, J ^{[1
]}

Hall, L ^{[1
]}

Vij, A ^{[1
]}

机构：

[1] PRSP, AFRL, Space & Missile Prop Directorate, Edwards AFB, CA 93524 USA

来源：

PROPELLANTS EXPLOSIVES PYROTECHNICS | 2005年 / 30卷 / 02期

关键词：

aminotetrazole; perchlorate; theoretical structure;

D O I：

10.1002/prep.200400098

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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 1,5diamino-1,2,3,4-tetrazole ring. The predicted geometry of the most stable isomer compares favorably with the experimentally observed structure.

引用

页码：156 / 163

页数：8

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