Theoretical study of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo [1, 5-b][1, 2, 4]triazine (DNTzTr)

Piao He; Jian Guo Zhang; Xin Yin; Jin Ting Wu; Tong Lai Zhang

doi:10.14077/j.issn.1007-7812.2015.03.004

Theoretical study of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo [1, 5-b][1, 2, 4]triazine (DNTzTr)

Piao He, Jian Guo Zhang^*, Xin Yin, Jin Ting Wu, Tong Lai Zhang

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

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

1 Citation (Scopus)

Abstract

The structure and properties of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo[1, 5-b][1, 2, 4]triazine (DNTzTr) were investigated by using quantum chemistry methods. The optimized geometry and electronic density, IR and NMR spectrum data were calculated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311+G(2d) level. The critical macroscopic properties such as density, enthalpy of formation and detonation performance have been also predicted. The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm³, respectively. The detonation velocity and pressure are 8.73km/s and 33.97GPa, respectively. It possesses good detonation properties and can be the potential energetic material.

Original language	English
Pages (from-to)	22-26
Number of pages	5
Journal	Huozhayao Xuebao/Chinese Journal of Explosives and Propellants
Volume	38
Issue number	3
DOIs	https://doi.org/10.14077/j.issn.1007-7812.2015.03.004
Publication status	Published - 1 Jun 2015

Keywords

DFT
Density functional theory
Detonation performance
Enthalpy of formation
Physical chemistry
Polynitro-substituted tetrazolotriazine

Access to Document

10.14077/j.issn.1007-7812.2015.03.004

Cite this

@article{998ddf74c3e345178e3ba1957ac055b3,

title = "Theoretical study of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo [1, 5-b][1, 2, 4]triazine (DNTzTr)",

abstract = "The structure and properties of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo[1, 5-b][1, 2, 4]triazine (DNTzTr) were investigated by using quantum chemistry methods. The optimized geometry and electronic density, IR and NMR spectrum data were calculated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311+G(2d) level. The critical macroscopic properties such as density, enthalpy of formation and detonation performance have been also predicted. The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm3, respectively. The detonation velocity and pressure are 8.73km/s and 33.97GPa, respectively. It possesses good detonation properties and can be the potential energetic material.",

keywords = "DFT, Density functional theory, Detonation performance, Enthalpy of formation, Physical chemistry, Polynitro-substituted tetrazolotriazine",

author = "Piao He and Zhang, {Jian Guo} and Xin Yin and Wu, {Jin Ting} and Zhang, {Tong Lai}",

year = "2015",

month = jun,

day = "1",

doi = "10.14077/j.issn.1007-7812.2015.03.004",

language = "English",

volume = "38",

pages = "22--26",

journal = "Huozhayao Xuebao/Chinese Journal of Explosives and Propellants",

issn = "1007-7812",

publisher = "China Ordnance Industry Corporation",

number = "3",

}

TY - JOUR

T1 - Theoretical study of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo [1, 5-b][1, 2, 4]triazine (DNTzTr)

AU - He, Piao

AU - Zhang, Jian Guo

AU - Yin, Xin

AU - Wu, Jin Ting

AU - Zhang, Tong Lai

PY - 2015/6/1

Y1 - 2015/6/1

N2 - The structure and properties of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo[1, 5-b][1, 2, 4]triazine (DNTzTr) were investigated by using quantum chemistry methods. The optimized geometry and electronic density, IR and NMR spectrum data were calculated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311+G(2d) level. The critical macroscopic properties such as density, enthalpy of formation and detonation performance have been also predicted. The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm3, respectively. The detonation velocity and pressure are 8.73km/s and 33.97GPa, respectively. It possesses good detonation properties and can be the potential energetic material.

AB - The structure and properties of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo[1, 5-b][1, 2, 4]triazine (DNTzTr) were investigated by using quantum chemistry methods. The optimized geometry and electronic density, IR and NMR spectrum data were calculated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311+G(2d) level. The critical macroscopic properties such as density, enthalpy of formation and detonation performance have been also predicted. The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm3, respectively. The detonation velocity and pressure are 8.73km/s and 33.97GPa, respectively. It possesses good detonation properties and can be the potential energetic material.

KW - DFT

KW - Density functional theory

KW - Detonation performance

KW - Enthalpy of formation

KW - Physical chemistry

KW - Polynitro-substituted tetrazolotriazine

UR - http://www.scopus.com/inward/record.url?scp=84937135581&partnerID=8YFLogxK

U2 - 10.14077/j.issn.1007-7812.2015.03.004

DO - 10.14077/j.issn.1007-7812.2015.03.004

M3 - Article

AN - SCOPUS:84937135581

SN - 1007-7812

VL - 38

SP - 22

EP - 26

JO - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

JF - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

IS - 3

ER -

Theoretical study of 5, 8-Dinitro-5, 6, 7, 8-tetrahydrotetrazolo [1, 5-b][1, 2, 4]triazine (DNTzTr)

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this