Theoretical study about the 5-azido-1H-tetrazole and its ion salts

被引：1

作者：

Wang, Kun ^{[1
]}

Zhang, Jianguo ^{[1
]}

Shang, Jing ^{[1
]}

Zhang, Tonglai ^{[1
]}

机构：

[1] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Azidotetrazole; Density of state; DFT calculation; Nitrogen heterocycles; THERMAL-DECOMPOSITION; ELECTRON-GAS; APPROXIMATION; SENSITIVITY; ACCURATE;

D O I：

10.1007/s00894-013-1788-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Periodic DFT method has been firstly used to calculate the bulk structure, electronic structure, electrical transferring and thermodynamic properties of crystalline 5-azido-1H-tetrazole (HCN7) and its four different salts. The anion CN7 (-) was included in all of the salts such as ammonium 5-azidotetrazolate ([NH4](+)[CN7](-)), hydrazinium 5-azidotetrazolate ([N2H5](+)[CN7](-)), guanidinium 5-azidotetrazolate ([CH6N3](+)[CN7](-) center dot H2O) and 1-aminoguanidinium 5- azidotetrazolate ([CH7N4](+)[CN7](-)). The simulation is in reasonable agreement with the experimental results. It is found the salts of HCN7 are more stable than itself because the band gap of the salts is larger. The density of state shows the p states of them (including HCN7 and its four salts) have played a very significant role in the reaction.

引用

页码：2383 / 2389

页数：7

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