Computational study of transition states for reaction path of energetic material TKX-50

ABSTRACT

Dihydroxylammonium5,5′-bistetrazole-1,1′-diolate (TKX-50) is considered as one of the new ionic energetic materials. In this study, we employed density functional theory (DFT) method to calculate the reaction path of TKX-50 and search its optimized configurations of reactants, reactant complexes (RCs), transition states (TSs), product complexes (PCs), and products. We proposed 10 simple reactions in the reaction path, and determined their transition states. Among these TSs, six of them have lower energies than those of reactants. The equilibrium constants, which indicate the limitation of reactions, were computed from the difference of Gibbs free energy with temperature change. Based on the proposed reaction path, the reaction mechanism of TKX-50 was provided.

KEYWORDS:

• Energetic materials
• TKX-50
• density functional theory
• transition states
• equilibrium constants

Acknowledgments

Financial support for this work was provided by the National Natural Science Foundation of China (No. 21406172) and the Natural Science Foundation of Hubei Province, China (Grant No. 2016CFB388)

Supporting Information

The geometries of the reactants, reaction complexes, transition states, product complexes, and products (Figure S1). The structure properties of TKX-50 and (C₂O₂N₈)²⁻ anion (Table S1). The structure properties of other five molecules (Table S2). The equilibrium constants of all reactions at different temperatures (Table S3).

Supplementary material

Supplemental data for this article can be accessed here.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [21406172]; Natural Science Foundation of Hubei Province, China [2016CFB388].