Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine

• Published in: Journal of molecular modeling 2022-04, Vol.28 (4), p.79-79, Article 79
• Main Authors: Hao, Lina, Liu, Xuqin, Zhai, Diandian, Ma, Congming, Ma, Peng, Pan, Yong, Jiang, Juncheng
• Format: Article
• Language: English
• Subjects: calorimetry; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Critical temperature; Decomposition; Detonation; Differential scanning calorimetry; dissociation; Energetic materials; energy; Energy of dissociation; Free energy; geometry; heat; Heat of formation; HMX; Ignition temperature; mass spectrometry; Mathematical analysis; Molecular Medicine; NMR; Nuclear magnetic resonance; Optimization; Original Paper; Parameters; Synthesis; temperature; Theoretical and Computational Chemistry; Thermal stability; Thermodynamic properties; Thermodynamics; Transition temperature
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-022-05066-2

A novel energetic material 2-(5-amino-2 H -tetrazol-1-yl)-4-amine-3,5-dinitropyridine (ATDP) was synthesized and characterized by 1 H NMR, 13 C NMR, mass spectroscopy, and elemental analysis. The research by differential scanning calorimetry (DSC) shows that ATDP decomposed about 290 °C. The calculating results of kinetic parameters using Ozawa method, Kissinger method, and Starink method were quite consistent. Self-accelerated decomposition temperature ( T SADT ), thermal ignition temperature ( T TIT ), and critical temperature of thermal explosion ( T b ) were 272.55 °C, 121.71 °C, and 137.67 °C, respectively. Geometric optimization, heat of formation, detonation velocity ( D ), detonation pressure ( P ), bond dissociation energy (BDE), and electrostatic potential (ESP) were explored using Gaussian 16. The results show that ATDP has a much larger Δ H f,gas value than HMX(272.6 kJ mol −1 ). The D and P are predicted with the value of 7.50 km s −1 and 24.47 GPa, respectively. The relatively high BDE value (270.77 kJ mol −1 ) indicates that ATDP has moderate thermal stability. Highlights • Synthesizing a novel energetic material, 2-(5-amino-2 H -tetrazol-1-yl)-4-amine-3,5-dinitropyridine (ATDP). • Using various calculation methods of thermodynamics parameters, and analyzing the thermal safety parameters by DSC experiment. • The heat of formation, detonation velocity ( D ), detonation pressure ( P ), bond dissociation energy (BDE), and electrostatic potential (ESP) were evaluated in this work. • Self-accelerated decomposition temperature ( T SADT ), thermal ignition temperature ( T TIT ), and critical temperature of thermal explosion ( T b ) were evaluated. • The study has a certain application prospect in addition to theoretical significance, and also provides ideas and theoretical foundation for the research of more energetic materials with universality.