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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

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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.

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Correspondence to Shu-Hai Zhang.

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Guo, QJ., Zhang, SH., Gou, RJ. et al. 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. Chem. Pap. 77, 451–461 (2023).

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