Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Wang, Kun; Zhao, Xiao; Zhu, Weihua

doi:10.1002/crat.201900171

Cited by 9 publications

(4 citation statements)

References 48 publications

(55 reference statements)

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“…Supramolecular explosive is highly organized aggregates of coordination saturated energetic molecules through noncovalent interaction [45] (hydrogen bonds, π‐π stacking, van der Waals forces, and halogen bonds, etc.). In recent years, related studies [46–50] have shown the importance of designing supramolecular explosives to balance the energy and stability of explosives. As a high‐energy and low‐sensitivity explosive, CL‐20 has a detonation velocity of 9400 m ⋅ s −1 and an impact sensitivity ( H 50 ) of 24 cm [43], while LLM‐105, as a representative insensitive explosive, has a detonation velocity of 7820 m ⋅ s −1 and an impact sensitivity of 117 cm [44].To coordinate the energy and sensitivity of the two explosives, 6 kinds of supramolecular explosives with CL‐20 and LLM‐105 as subject and object at a molar ratio of 1 : 1 were assembled.…”

Section: Resultsmentioning

confidence: 99%

Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives

Han

Liu

Huang

et al. 2021

Propellants Explo Pyrotec

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It is a main challenge to achieve a fine balance between high energy density and good molecular stability in energetic material research. The electrostatic balance parameter (ν), a universal parameter, that describes the coordination relationship between energy and stability of explosives may achieve this purpose. The strain energy, resonance energy, and large π‐π separation energy were calculated from the perspective of molecular transformability to evaluate the stability of explosive molecules, and ν was used to mediate the three parameters.

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Section: Resultsmentioning

confidence: 99%

Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives

Han

Liu

Huang

et al. 2021

Propellants Explo Pyrotec

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“…Monte Carlo method has been widely used to predict the crystal structure from the molecular structure. [26,27] Dreiding force field has high accuracy [28] in predicting the properties of organic compounds. The obtained polymorphs were fully optimized with symmetry constraints using the DFTB-D3 method.…”

Section: Crystal Structuresmentioning

confidence: 99%

Prediction of the crystal structure and properties of energetic LLM‐105:oxidant cocrystals: A theoretical study

Wang

Zhu

2022

J Chinese Chemical Soc

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The possible molecular packing of energetic LLM‐105:oxidant cocrystals was simulated by Monte Carlo method. Then the crystal structure, electronic properties, intermolecular interactions, and detonation properties of the most stable LLM‐105:oxidant cocrystals (LLM‐105:H2O2, LLM‐105:HNO3 and LLM‐105:HClO4) were systematically studied by periodic density functional theory. The effects of the oxidant molecules on the crystal properties of LLM‐105 were discussed. The type and number of hydrogen bonds increase in the cocrystals compared with the LLM‐105 crystal. The band gaps of the LLM‐105: oxidant cocrystals are larger than that of the LLM‐105 crystal. Besides, the oxidant molecules mainly contribute to the valence band maxima. In the LLM‐105: oxidant cocrystals, the O⋯O interactions increase from H2O2 to HClO4, while the H⋯O interactions weaken. The interactions of H⋯O, N⋯O, O⋯O, and C⋯O type interactions are the main driving force for the formation of the LLM‐105: oxidant cocrystals. The LLM‐105:oxidant cocrystals have better detonation performance than the LLM‐105 crystal. Our results show that the cocrystals composed of the explosive molecule and oxidant molecules are very promising candidates for new energetic materials.

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“…The co-crystal screening method was used in this study [ 10 ]; from a supramolecular perspective, naproxen has an effective functional group (carboxyl group) to form intermolecular hydrogen bonds due to the carboxyl group can act as both hydrogen bond acceptors and hydrogen bond donors. Various CCFs with free carboxylic, hydroxyl or amine groups were selected as potential CCFs [ 24 , 25 ], and finally we successfully obtained two co-crystals of NPX with caprolactam (azepan-2-one, CPL) and oxymatrine ((4R,7aS,13aR,13bR)-10-oxododecahydro-1H,5H-dipyrido [2,1-f:3′,2′,1′-ij] [1,6]naphthyridine 4(41H)-oxide, OMT); moreover, CPL belongs to cyclic imide and OMT belongs to quinoxaline alkaloids. The good news is that OMT has a wide range of pharmacological effects, especially anti-inflammatory [ 26 ], which will produce synergistic pharmacological effects on naproxen.…”

Section: Introductionmentioning

confidence: 99%

Two Novel Co-Crystals of Naproxen: Comparison of Stability, Solubility and Intermolecular Interaction

et al. 2022

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Two novel co-crystals of naproxen (NPX) were designed and prepared at a stoichiometric ratio of 1:1, namely, naproxen–caprolactam (NPX–CPL) and naproxen–oxymatrine (NPX–OMT). The characteristics of the co-crystals were evaluated in terms of stability and solubility studies. In terms of solubility, in four kinds of solvent systems with different pH, the solubility of NPX–OMT was significantly improved compared with that of NPX, whereas the NPX–CPL showed advantages in acidic solvent systems, indicating that the co-crystals can be applied to concoct preparations depending on therapeutic purposes. Furthermore, the experimental results of the thermal analysis showed that the co-crystal NPX–OMT had better thermal stability than the co-crystal NPX–CPL. Finally, as a complement to the single crystal X-ray diffraction (SC XRD) method, the theoretical calculation based on density functional theory (DFT) was also used to reveal the intermolecular interaction of the co-crystals at the molecular level and visually display the difference between them.

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Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Cited by 9 publications

References 48 publications

Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives

Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives

Prediction of the crystal structure and properties of energetic LLM‐105:oxidant cocrystals: A theoretical study

Two Novel Co-Crystals of Naproxen: Comparison of Stability, Solubility and Intermolecular Interaction

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