Virtual screening of cocrystal formers for CL-20

“…However, the similarity values of CL-20/1,1-diamino-2,2-dinitroethylene (FOX-7) and CL-20/2nitroguanidine (NQ) are below 0.6, indicating that they cannot form cocrystal explosives with each other, which is consistent with prior literature reports. 6 2.3. Applicability Verification of f sim .…”

Section: = = =mentioning

confidence: 99%

“…5 Zhou et al proposed a method to theoretically screen the cocrystal components of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) using the strongest intermolecular position pairing energy (ISPE), but they also indicated that this method is often very demanding of the accuracy of the method used to calculate crystal energy. 6 Based on the analysis of the molecular structure and polarity of active pharmaceutical ingredients (APIs) and cocrystal formers (CCFs), Cheney and coworkers introduced the supramolecular synthon approach into the screening of cocrystal components via the Cambridge Structural Database (CSD). 7 Mohammad showed that miscibility is a necessary condition for the formation of cocrystals and investigated the feasibility of using the Hansen solubility parameter to predict the miscibility of APIs and CCFs and accordingly achieved the screening of CCFs.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules

Han

Liu

Huang

et al. 2021

Crystal Growth & Design

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Coordinating energy and sensitivity of explosives is a common challenge in the research field of energetic materials. Cocrystallization technology has alleviated the conflict between the energy and safety of high-energy explosives to a certain extent and has aroused the interest of researchers. Cocrystal component screening is the primary challenge in the preparation of energetic cocrystals. In this study, we developed a similarity function for explosives based on the molecular structure, polarity, and solubility. By calculating the similarity between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)- and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)-based cocrystal explosive components, the applicability of the similarity function was demonstrated, and six possible energetic cocrystal component formulations were preferentially selected from 18 new energy-containing ligands, which are HMX/3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide (DATAD), HMX/1,3,3-trinitroazetidine (TNAZ), HMX/4-amino-3,5-dinitro-pyrazole (LLM-116), HMX/2-oxo-1,3,5-trinitro-1,3,5-triazacyclohexane (Keto-RDX), CL-20/TNAZ, and CL-20/Keto-RDX, respectively. The energetic supramolecular similarity function can achieve rapid screening of cocrystal explosive components and guide the experimental synthesis of energetic cocrystals.

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“…The effects of solvents on the growth and morphology of CL‐20‐based cocrystals were also investigated, and the results indicated that the solvents have a cooperative effect in the cocrystallization. Moreover, the potential cocrystal formers of CL‐20 were studied through their molecular electrostatic potentials (MEPs) . Recently, density functional theory (DFT) was applied to study the conformational transformation of CL‐20 in the gas phase, with no consideration of the solvent effect.…”

Section: Introductionmentioning

confidence: 99%

Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

Zhu

Gan

Cheng

et al. 2020

Int J of Quantum Chemistry

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In order to attain comprehensive insights into the crystallization of 2,4,6,8,10,4,6,8,10, from solutions, the geometric and electronic structures and conformational transformations of its β-, γ-, ε-, ζand ηforms in six organic solvents (ethanol, ethyl acetate, methanol, acetone, acetonitrile, and 2-propanol) were evaluated using quantum chemistry calculations. Results showed that solvents have little effect on the geometric structures of molecules but greatly impact the energy and electronic structure of CL-20. The electron density, atomic charges, and electrostatic potential of CL-20 exhibit polarization due to the solvent effect, especially in alcohols. The polarity of CL-20 increased because of the change in electron density. The transformations of the five conformers of CL-20 were studied thoroughly, and the energy barriers were evaluated using the Gibbs energies. Importantly, the reason η-CL-20 is only found in CL-20-based cocrystals was suggested. These results indicate that solvents play a critical role in crystal growth. K E Y W O R D SCL-20, conformational transformation, electron structure, organic explosive, solvent effect

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Virtual screening of cocrystal formers for CL-20

Cited by 9 publications

References 29 publications

Two models to estimate the density of organic cocrystals

Two models to estimate the density of organic cocrystals

Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules

Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

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