Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity

• Published in: Journal of molecular modeling Vol. 29; no. 9; p. 278
• Main Authors: Yang, Lei, Liu, Wen-Lang, Liu, Qi-Jun, Liu, Fu-Sheng, Liu, Zheng-Tang, Zheng, Wei
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2023; Springer Nature B.V
• Subjects: Bonding strength; Characterization and Evaluation of Materials; Chemical bonds; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Detonation; First principles; Hydrogen bonds; Molecular Medicine; Original Paper; Raman spectroscopy; Reaction mechanisms; Stability analysis; Theoretical and Computational Chemistry; DFT; Raman intensity; Energetic materials; TKX-50
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05681-7

Context Dihydroxylammonium 5,5’-biotetrazolium-1,1’-diolate (TKX-50) has two important properties of typical azole energy-containing ionic salts, including high energy and safety. Therefore, in today’s era where more emphasis is placed on explosive performance and explosive detonation control conditions, TKX-50 is a very important object of research, and its reaction process in the initial stage of detonation is gradually receiving more and more attention from researchers in the field of energy-containing materials research. Methods In this paper, based on first-principles density-functional theory (DFT), the mechanism of chemical bond breakage of TKX-50 under pressure was determined based on the analysis of the strength and stability of chemical bonds inside the TKX-50 molecules using Raman spectroscopy relative intensity analysis. The results show that TKX-50 is dominated by N–H bond breaking and followed by H–O bond breaking in the initial reaction stage. These reactions lead to the reorganization and structural changes within the molecule, which eventually lead to the decomposition of TKX-50.