Molecular design and theoretical study on novel high-nitrogen energetic azido compounds

Tian Tian Man; Xiao Qing Niu; Jian Guo Zhang; Ying Wang; Tong Lai Zhang; Zun Ning Zhou

doi:10.3969/j.issn.1006-9941.2012.05.003

Molecular design and theoretical study on novel high-nitrogen energetic azido compounds

Tian Tian Man, Xiao Qing Niu, Jian Guo Zhang^*, Ying Wang, Tong Lai Zhang, Zun Ning Zhou

^*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

Seven high-nitrogen energetic compounds were devised: C(N₃)₄, B(N₃)₃, N(N₃)₃; CC(N₃)₄, BN(N₃)₄, NN(N₃)₄ and CC(N₃)₆, which are structurally similar to CH₄, BH₃, NH₃ and C₂H₄. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.

Original language	English
Pages (from-to)	528-533
Number of pages	6
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	20
Issue number	5
DOIs	https://doi.org/10.3969/j.issn.1006-9941.2012.05.003
Publication status	Published - Oct 2012

Keywords

Azide compound
Detonation pressure
Detonation velocity
Heat of formation
High nitrogen compound
Physical chemistry

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10.3969/j.issn.1006-9941.2012.05.003

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title = "Molecular design and theoretical study on novel high-nitrogen energetic azido compounds",

abstract = "Seven high-nitrogen energetic compounds were devised: C(N3)4, B(N3)3, N(N3)3; CC(N3)4, BN(N3)4, NN(N3)4 and CC(N3)6, which are structurally similar to CH4, BH3, NH3 and C2H4. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.",

keywords = "Azide compound, Detonation pressure, Detonation velocity, Heat of formation, High nitrogen compound, Physical chemistry",

author = "Man, {Tian Tian} and Niu, {Xiao Qing} and Zhang, {Jian Guo} and Ying Wang and Zhang, {Tong Lai} and Zhou, {Zun Ning}",

year = "2012",

month = oct,

doi = "10.3969/j.issn.1006-9941.2012.05.003",

language = "English",

volume = "20",

pages = "528--533",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

issn = "1006-9941",

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T1 - Molecular design and theoretical study on novel high-nitrogen energetic azido compounds

AU - Man, Tian Tian

AU - Niu, Xiao Qing

AU - Zhang, Jian Guo

AU - Wang, Ying

AU - Zhang, Tong Lai

AU - Zhou, Zun Ning

PY - 2012/10

Y1 - 2012/10

N2 - Seven high-nitrogen energetic compounds were devised: C(N3)4, B(N3)3, N(N3)3; CC(N3)4, BN(N3)4, NN(N3)4 and CC(N3)6, which are structurally similar to CH4, BH3, NH3 and C2H4. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.

AB - Seven high-nitrogen energetic compounds were devised: C(N3)4, B(N3)3, N(N3)3; CC(N3)4, BN(N3)4, NN(N3)4 and CC(N3)6, which are structurally similar to CH4, BH3, NH3 and C2H4. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.

KW - Azide compound

KW - Detonation pressure

KW - Detonation velocity

KW - Heat of formation

KW - High nitrogen compound

KW - Physical chemistry

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U2 - 10.3969/j.issn.1006-9941.2012.05.003

DO - 10.3969/j.issn.1006-9941.2012.05.003

M3 - Article

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SN - 1006-9941

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EP - 533

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 5

ER -

Molecular design and theoretical study on novel high-nitrogen energetic azido compounds

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