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
N1 - Publisher Copyright:
©, 2015, China Ordnance Industry Corporation. All right reserved.
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 -