TY - JOUR
T1 - Computational studies on two novel energetic nitrogen-rich compounds based on tetrazolone
AU - He, Piao
AU - Zhang, Jian Guo
AU - Wang, Kun
AU - Yin, Xin
AU - Zhang, Tong Lai
N1 - Publisher Copyright:
Copyright © 2015 John Wiley & Sons, Ltd. Two novel tetrazolone-substituted compounds 1,4-diaminotetrazol-5-one (DATO) and 1,4-dinitrotetrazol-5-one (DNTO) have been proposed first. They possess stable structures and good detonation performance, and might be very promising candidates of energetic materials. © 2015 John Wiley & Sons, Ltd.
PY - 2016/1/1
Y1 - 2016/1/1
N2 - Two novel energetic nitrogen-rich compounds 1,4-diaminotetrazol-5-one (DATO) and 1,4-dinitrotetrazol-5-one (DNTO) were proposed first and studied by quantum chemistry method with B3LYP/6-31G∗ level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials.
AB - Two novel energetic nitrogen-rich compounds 1,4-diaminotetrazol-5-one (DATO) and 1,4-dinitrotetrazol-5-one (DNTO) were proposed first and studied by quantum chemistry method with B3LYP/6-31G∗ level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials.
KW - 1,4-diaminotetrazol-5-one
KW - 1,4-dinitrotetrazol-5-one
KW - density functional theory (DFT)
KW - detonation performance
KW - enthalpy of formation
UR - https://www.scopus.com/pages/publications/84955663903
U2 - 10.1002/poc.3484
DO - 10.1002/poc.3484
M3 - Article
AN - SCOPUS:84955663903
SN - 0894-3230
VL - 29
SP - 29
EP - 34
JO - Journal of Physical Organic Chemistry
JF - Journal of Physical Organic Chemistry
IS - 1
ER -