Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)

Jian Guo Zhang; Xiao Qing Niu; Shao wen Zhang; Tong Lai Zhang; Hui Sheng Huang; Zun Ning Zhou

doi:10.1016/j.comptc.2011.01.014

Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN₁₀)

Jian Guo Zhang^*, Xiao Qing Niu, Shao wen Zhang, Tong Lai Zhang, Hui Sheng Huang, Zun Ning Zhou

^*此作品的通讯作者

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

25 引用（Scopus）

摘要

Five novel diazido-substituted tetrazole tautomers/rotamers (CN₁₀) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were III > IV > V > I > II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN₁₀ could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.

源语言	英语
页（从-至）	291-297
页数	7
期刊	Computational and Theoretical Chemistry
卷	964
期	1-3
DOI	https://doi.org/10.1016/j.comptc.2011.01.014
出版状态	已出版 - 3月 2011

访问文件

10.1016/j.comptc.2011.01.014

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{57ef5c6797694d6686747262d6701066,

title = "Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)",

abstract = "Five novel diazido-substituted tetrazole tautomers/rotamers (CN10) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were III > IV > V > I > II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.",

keywords = "Detonation performances, Electronic structure, Molecular geometry, Thermodynamic property",

author = "Zhang, {Jian Guo} and Niu, {Xiao Qing} and Zhang, {Shao wen} and Zhang, {Tong Lai} and Huang, {Hui Sheng} and Zhou, {Zun Ning}",

year = "2011",

month = mar,

doi = "10.1016/j.comptc.2011.01.014",

language = "English",

volume = "964",

pages = "291--297",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Novel potential high-nitrogen-content energetic compound

T2 - Theoretical study of diazido-tetrazole (CN10)

AU - Zhang, Jian Guo

AU - Niu, Xiao Qing

AU - Zhang, Shao wen

AU - Zhang, Tong Lai

AU - Huang, Hui Sheng

AU - Zhou, Zun Ning

PY - 2011/3

Y1 - 2011/3

N2 - Five novel diazido-substituted tetrazole tautomers/rotamers (CN10) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were III > IV > V > I > II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.

AB - Five novel diazido-substituted tetrazole tautomers/rotamers (CN10) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were III > IV > V > I > II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.

KW - Detonation performances

KW - Electronic structure

KW - Molecular geometry

KW - Thermodynamic property

UR - http://www.scopus.com/inward/record.url?scp=84855309021&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2011.01.014

DO - 10.1016/j.comptc.2011.01.014

M3 - Article

AN - SCOPUS:84855309021

SN - 2210-271X

VL - 964

SP - 291

EP - 297

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 1-3

ER -

Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)

摘要

访问文件

其它文件与链接

指纹

引用此

Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN₁₀)