Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Crystals, Год журнала: 2019, Номер 9(9), С. 478 - 478

Опубликована: Сен. 13, 2019

Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure structure–property networks. In this review, some these relations tools developed by Cambridge Crystallographic Data Center (CCDC) analyze them design solid forms with desired properties described. The potential studies supported Structural Database (CSD)-Materials for investigation dynamic processes in crystals, analysis biologically active, high energy, optical, (electro)conductive, other functional crystalline materials, prediction novel (polymorphs, co-crystals, solvates) discussed. Besides, unusual applications, further development limitations CCDC software reported.

Язык: Английский

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New Promises from an Old Friend: Iodine-Rich Compounds as Prospective Energetic Biocidal Agents

Accounts of Chemical Research, Год журнала: 2020, Номер 54(2), С. 332 - 343

Опубликована: Дек. 10, 2020

ConspectusFor a very long time, frequent occurrences of biocrises have wreaked havoc on human beings, animals, and the environment. As result, it is necessary to develop biocidal agents destroy or neutralize active by releasing large amounts strong biocides which are obtained upon detonation. Iodine an efficient agent for bacteria, fungi, yeasts, viruses, spores, protozoan parasites, sole element in periodic table that can microbes without contaminating Based chemical biology, mechanism iodine as bactericide may arise from oxidation iodination reactions cellular proteins nucleic acids. However, because high vapor pressure causing elemental sublime readily at room temperature, inconvenient use this material its normal solid state directly under ambient conditions. Iodine-rich compounds where firmly bonded molecules C–I I–O moiety been observed be among most promising energetic compounds. Gaseous products comprised iodine-containing components released decomposition explosion iodine-rich Because detonation pressure, species distributed over area greatly improving efficacy system requiring considerably less effort compared traditional methods. The commercially available tetraiodomethane tetraiodoethene, possess superb content also disadvantages volatility, light sensitivity, chemically reactivity, therefore, not suitable agents. It absolutely critical synthesize new with good thermal stabilities.In Account, we describe our strategies syntheses while maintaining maximum concomitant stability routes synthesis oxygen-containing improve oxygen balance achieve both high-energy high-iodine content. In other work, involves cocrystals, polymers were summarized. hoped Account will provide guidelines design route development inexpensive, more efficient, safer antibiological warfare future.

Язык: Английский

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CL-20-Based Cocrystal Energetic Materials: Simulation, Preparation and Performance

Molecules, Год журнала: 2020, Номер 25(18), С. 4311 - 4311

Опубликована: Сен. 20, 2020

The cocrystallization of high-energy explosives has attracted great interests since it can alleviate to a certain extent the power-safety contradiction. 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane (CL-20), one most powerful explosives, much attention for researchers worldwide. However, disadvantage CL-20 increased sensitivity mechanical stimuli and with other compounds may provide way decrease its sensitivity. intermolecular interaction five types CL-20-based cocrystal (CL-20/TNT, CL-20/HMX, CL-20/FOX-7, CL-20/TKX-50 CL-20/DNB) by using molecular dynamic simulation was reviewed. preparation methods thermal decomposition properties are emphatically analyzed. Special emphasis is focused on improved performances cocrystal, which compared those CL-20. existing problems challenges future work discussed.

Язык: Английский

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Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT

Physical Chemistry Chemical Physics, Год журнала: 2022, Номер 24(19), С. 11801 - 11811

Опубликована: Янв. 1, 2022

The detailed thermal decomposition processes of β-CL-20 and CL-20/TNT were explored using the molecular dynamics simulation based on neural network potential energy surfaces.

Язык: Английский

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Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials

Crystal Growth & Design, Год журнала: 2022, Номер 22(2), С. 954 - 970

Опубликована: Янв. 13, 2022

Crystal engineering is a highly efficient way to create new materials with the desired properties. Energetic cocrystallization has been thriving for ∼10 years since appearance of series TNT-based energetic cocrystals (ECCs). ECCs serve as one important aspect crystal (EMs). This article presents brief overview regarding component, intermolecular interaction, packing structure, main properties, and preparation, well theoretical treatment some issues raised future development. In most cases, properties an ECC are each moderated between those pure components, setting basis tuning by existing molecules, instead synthesizing molecules; meanwhile, there also exceptions, such higher density, detonation or lower impact sensitivity in comparison both components. These exceptions mutated will expand EMs. Generally, currently staying at primary stage, much effort being required solve urgent issues, property evaluation, large-scale fabrication, applications. Still, promising alternative EMs after all, it huge challenge synthesize satisfactory molecule.

Язык: Английский

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