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DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN

Bi-Bo Li, Shu-Hai Zhang, Rui-Jun Gou, Shuang-Fei Zhu, Yang Liu, Shang-biao Feng, Qian-Jin Guo, and Bao-Sen Zhang

School of Environment and Safety Engineering, North University of China, Taiyuan, People’s Republic of China



Received: 3 April 2023  Accepted: 31 July 2023


Based on the density functional theory, the mechanism of intermolecular interaction between two energetic ionic salts dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and ammonium dinitramide (ADN) was studied to determine the possibility of producing mixed crystals. Under the calculation level of M062X-D3/def2-TZVP, the five possible results were obtained by searching the configuration of the TKX-50/ADN complex. Then, the nature and strength of the intermolecular interaction were analyzed by methods of noncovalent interaction, energy decomposition, electrostatic potential, topological of electron density. The results show that there is a strong interaction between TKX-50 and ADN, and the complex can be formed by hydrogen bond and van der Waals interaction. The electrostatic action plays a significant role in the binding interaction; the action of dispersion and induction plays an auxiliary effect together. The formation enthalpies of the TKX-50/ADN complex range from 281.67683 to 296.69469 kJ·mol−1. The calculation results of HOMO–LUMO energy gap and oxygen balance indicate that it is possible to reduce the impact sensitivity and improve the oxygen balance of TKX-50 by forming complexes. The results can provide theoretical basis for the research of TKX-50 and ADN energetic ionic salts in the field of cocrystal technology.

Keywords: Density functional theory; Intermolecular interactions; Energetic ionic salts; TKX-50; AND; Hydrogen bonds

Full paper is available at

DOI: 10.1007/s11696-023-03022-9


Chemical Papers 77 (12) 7515–7526 (2023)

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