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A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane

Qian-Jin Guo, Shu-Hai Zhang, Rui-Jun Gou, Wen-Jun Hu, and Xiao-Feng Yuan

College of Environmental and Safety Engineering, North University of China, Taiyuan, People’s Republic of China



Received: 25 April 2022  Accepted: 15 September 2022


The mechanism of intermolecular interactions between 1-methyl-3,4,5-trinitropyrazole (MTNP) and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX) was investigated to determine the feasibility of forming mixed crystals. The configurations of MTNP/HMX complex were searched and six potential configurations were obtained. Then, the strength and nature of the intermolecular interactions were examined in detail by the symmetry adapted perturbation theory, electrostatic potential, topological analysis of electron density and noncovalent interaction analysis. Meanwhile, the impact sensitivity of HMX before and after complex formation was also investigated. These researches show that there are relatively strong interactions between MTNP and HMX, and they can form complex through hydrogen bonds and van der Waals interactions. Dispersion and electrostatic effects play an important role in the binding interaction, and the influence of induction cannot be ignored. For the six potential configurations, the order of the strength of the intermolecular interactions is Configuration I > Configuration II > Configuration III > Configuration IV > Configuration V > Configuration VI. The sensitivity of HMX decreases after forming complex with MTNP.

Keywords: Intermolecular interactions; MTNP; HMX; Density functional theory; Hydrogen bond

Full paper is available at

DOI: 10.1007/s11696-022-02500-w


Chemical Papers 77 (1) 451–461 (2023)

Tuesday, April 16, 2024

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European Symposium on Analytical Spectrometry ESAS 2022
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