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

^*Corresponding author for this work

Beijing Institute of Technology

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

26 Citations (Scopus)

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.

Original language	English
Pages (from-to)	291-297
Number of pages	7
Journal	Computational and Theoretical Chemistry
Volume	964
Issue number	1-3
DOIs	https://doi.org/10.1016/j.comptc.2011.01.014
Publication status	Published - Mar 2011

Keywords

Detonation performances
Electronic structure
Molecular geometry
Thermodynamic property

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10.1016/j.comptc.2011.01.014

Cite this

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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.",

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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 - https://www.scopus.com/pages/publications/84855309021

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)

Abstract

Keywords

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