TY - JOUR
T1 - 3,4,5-trinitro-1H-pyrazol-1-amine
T2 - A promising explosive alternative with high performance and low sensitivity
AU - Dong, Wenshuai
AU - Cao, Wenli
AU - Hu, Yong
AU - Zhang, Chao
AU - Bi, Yufan
AU - Lu, Zujia
AU - Wang, Tingwei
AU - Zhang, Jianguo
N1 - Publisher Copyright:
© 2021
PY - 2022/2/15
Y1 - 2022/2/15
N2 - A promising high-energy compound 3,4,5-trinitro-1H-pyrazol-1-amine (ATNP) with good performances, was synthesized by a mild method. The FT-IR, NMR spectroscopy, MS, elemental analysis, X-ray single crystal diffraction, differential scanning calorimetry (DSC), and thermogravimetric-differential (TG-DTG) analysis techniques were employed to characterize the structure and thermal stability of ATNP. Hirshfeld surfaces and non-covalent interactions were used to examine the intermolecular interactions of ATNP. The results indicate that hydrogen bonds and π-π stacking interactions are responsible for the high density and excellent properties. Additionally, the non-isothermal kinetic parameters and thermodynamic parameters were calculated by utilizing the Kissinger's and Ozawa-Doyle's methods. The enthalpiy of formation for ATNP was calculated, and their sensitivities to mechanical impact and friction were tested according to BAM method. The energetic properties of ATNP were determined using EXPLO5 program. ATNP exhibits high density (1.836 g·cm−3), good thermal stability (Td: 233 °C), impressive detonation performance (VD = 9271 m·s− 1, P = 38.5 GPa), as well as low sensitivities (IS = 30 J, FS = 120 N). ATNP is a potential candidate for application in the field of insensitive high-energy materials.
AB - A promising high-energy compound 3,4,5-trinitro-1H-pyrazol-1-amine (ATNP) with good performances, was synthesized by a mild method. The FT-IR, NMR spectroscopy, MS, elemental analysis, X-ray single crystal diffraction, differential scanning calorimetry (DSC), and thermogravimetric-differential (TG-DTG) analysis techniques were employed to characterize the structure and thermal stability of ATNP. Hirshfeld surfaces and non-covalent interactions were used to examine the intermolecular interactions of ATNP. The results indicate that hydrogen bonds and π-π stacking interactions are responsible for the high density and excellent properties. Additionally, the non-isothermal kinetic parameters and thermodynamic parameters were calculated by utilizing the Kissinger's and Ozawa-Doyle's methods. The enthalpiy of formation for ATNP was calculated, and their sensitivities to mechanical impact and friction were tested according to BAM method. The energetic properties of ATNP were determined using EXPLO5 program. ATNP exhibits high density (1.836 g·cm−3), good thermal stability (Td: 233 °C), impressive detonation performance (VD = 9271 m·s− 1, P = 38.5 GPa), as well as low sensitivities (IS = 30 J, FS = 120 N). ATNP is a potential candidate for application in the field of insensitive high-energy materials.
KW - 3,4,5-trinitro-1H-pyrazol-1-amine
KW - Crystal structure
KW - Energetic materials
KW - Good performances
KW - Intermolecular interactions
KW - Low sensitivities
UR - http://www.scopus.com/inward/record.url?scp=85119276047&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2021.131838
DO - 10.1016/j.molstruc.2021.131838
M3 - Article
AN - SCOPUS:85119276047
SN - 0022-2860
VL - 1250
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 131838
ER -