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

Kun Wang; Jianguo Zhang; Jing Shang; Tonglai Zhang

doi:10.1007/s00894-013-1788-x

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

Kun Wang, Jianguo Zhang^*, Jing Shang, Tonglai Zhang

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

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]^- · H₂O) and 1-aminoguanidinium 5- azidotetrazolate ([CH ₇N₄]⁺[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.

Original language	English
Pages (from-to)	2383-2389
Number of pages	7
Journal	Journal of Molecular Modeling
Volume	19
Issue number	6
DOIs	https://doi.org/10.1007/s00894-013-1788-x
Publication status	Published - Jun 2013

Keywords

Azidotetrazole
DFT calculation
Density of state
Nitrogen heterocycles

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title = "Theoretical study about the 5-azido-1H-tetrazole and its ion salts",

abstract = "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]- · H2O) and 1-aminoguanidinium 5- azidotetrazolate ([CH 7N4]+[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.",

keywords = "Azidotetrazole, DFT calculation, Density of state, Nitrogen heterocycles",

author = "Kun Wang and Jianguo Zhang and Jing Shang and Tonglai Zhang",

year = "2013",

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doi = "10.1007/s00894-013-1788-x",

language = "English",

volume = "19",

pages = "2383--2389",

journal = "Journal of Molecular Modeling",

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T1 - Theoretical study about the 5-azido-1H-tetrazole and its ion salts

AU - Wang, Kun

AU - Zhang, Jianguo

AU - Shang, Jing

AU - Zhang, Tonglai

PY - 2013/6

Y1 - 2013/6

N2 - 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]- · H2O) and 1-aminoguanidinium 5- azidotetrazolate ([CH 7N4]+[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.

AB - 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]- · H2O) and 1-aminoguanidinium 5- azidotetrazolate ([CH 7N4]+[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.

KW - Azidotetrazole

KW - DFT calculation

KW - Density of state

KW - Nitrogen heterocycles

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U2 - 10.1007/s00894-013-1788-x

DO - 10.1007/s00894-013-1788-x

M3 - Article

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SN - 1610-2940

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SP - 2383

EP - 2389

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 6

ER -

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

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Keywords

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