Mechanical properties and peculiarities of molecular crystals

Chemical Society Reviews, Год журнала: 2023, Номер 52(9), С. 3098 - 3169

Опубликована: Янв. 1, 2023

Molecular crystals have shown remarkable adaptability in response to a range of external stimuli. Here, we survey this emerging field and provide critical overview the experimental, computational instrumental tools being used design apply such materials.

Язык: Английский

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π–π Stacking Contributing to the Low or Reduced Impact Sensitivity of Energetic Materials

Crystal Growth & Design, Год журнала: 2020, Номер 20(5), С. 2824 - 2841

Опубликована: Апрель 15, 2020

π–π stacking, usually together with the aid of hydrogen bonding (HB), serves as a main characteristic low impact, sensitive, highly energetic materials (LSHEMs), which are desired for application, and attracts considerable attention in designing synthesizing new EMs. This Perspective highlights progress insights into stacking EMs, covering traditional crystals homogeneous neutral molecules, cocrystals (ECCs), ionic salts (EISs). A rather large π-bond is requisite can be classified four patterns, including face-to-face wavelike crossing mixing an increasing difficulty shear sliding, HB plays important role supporting sliding layers. Straightforwardly, pattern–impact sensitivity relationship rooted steric hindrance when preferred to design LSHEMs at crystal level, due least or lowest barrier among patterns. has been extensively observed ECCs, EISs, enlightening us make rule EMs such stacking. However, it still difficult rule, attributed unclear between molecular structures. Maybe, will become increasingly feasible achieve by establishing database detailed information on molecules related amount data collecting experimental predicted results, combining advanced machine learning technologies. Combining this article recent review (Cryst. Growth Des. 2019, 19 (10), 5981–5997), overall perspective intermolecular interactions C, H, O, N atoms could have presented.

Язык: Английский

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Tunable assembly of hybrid colloids induced by regioselective depletion

Nature Materials, Год журнала: 2020, Номер 19(12), С. 1354 - 1361

Опубликована: Июль 27, 2020

Язык: Английский

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Hirshfeld Surface Method and Its Application in Energetic Crystals

Crystal Growth & Design, Год журнала: 2021, Номер 21(12), С. 6619 - 6634

Опубликована: Ноя. 9, 2021

Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, sensitivity. The Hirshfeld surface method a straightforward tool reveal nowadays has become increasingly popular in field materials. This article highlights wide range applications this describing including hydrogen bonding, π-stacking, halogen lone pair−π (n−π) stacking, patterns, predicting shear sliding characteristic further impact Meanwhile, roughness quantitative description interaction strength method, main shortcoming, pointed out herein. Thus, work expected guide right full use method. Besides, we present perspective about using rapidly screen mode sensitivity; thus, fast screening two most important can be implemented, combination with existing mature energy prediction methods based on components. Thereby, more reliable procedure an additional consideration pattern will produced, setting basis for data-driven crystal engineering research

Язык: Английский

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Review of the Intermolecular Interactions in Energetic Molecular Cocrystals

Crystal Growth & Design, Год журнала: 2020, Номер 20(10), С. 7065 - 7079

Опубликована: Авг. 26, 2020

Energetic cocrystallization is thriving now and presents a promising perspective to create new energetic materials (EMs). In comparison with the single-component EMs, creation of cocrystals exhibits greater significance crystal engineering, whose central scientific issue intermolecular interaction. This article reviews current progress in studying interactions molecular (EMCCs), as well stacking thermodynamics for EMCC formation. The include hydrogen bonding (HB), π interactions, halogen bonding. strength these found be generally weak, similar that crystals. By means cocrystallization, can improved prone layered stacking, facilitating low impact sensitivity. could feasible alleviating energy–safety contradiction EMs. driving force formation thought increase entropy, because EMCCs are nature products an randomness, small variation original pure components. Finally, dependence properties on compositions structures components proposed attract increasing attention, it base creating EMs tunable compositions, structures, by way engineering.

Язык: Английский

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Organic crystal structure prediction and its application to materials design

Journal of materials research/Pratt's guide to venture capital sources, Год журнала: 2022, Номер 38(1), С. 19 - 36

Опубликована: Сен. 16, 2022

Abstract In recent years, substantial progress has been made in the modeling of organic solids. Computer simulation increasingly shaping area new materials by design. It is possible to discover crystals computational structure prediction, based on combination powerful exploratory algorithms and accurate energy modeling. this review, we begin with several key early concepts describing crystal packing, then introduce state-of-the-art techniques for prediction. Perspectives remaining technical challenges, functional screening software development are also discussed end. reasonable expect that, near future, predictive can be accomplished within a time frame that appreciably shorter than needed laboratory synthesis characterization. Graphical abstract

Язык: Английский

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Crystal engineering: from promise to delivery

Chemical Communications, Год журнала: 2023, Номер 59(95), С. 14052 - 14062

Опубликована: Янв. 1, 2023

Twenty years ago, I wrote a Chem. Commun. feature article entitled “ Crystal Engineering: where from? Where to? ”: an update is in order.

Язык: Английский

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Packing Structures of CL-20-Based Cocrystals

Crystal Growth & Design, Год журнала: 2018, Номер 18(11), С. 7065 - 7078

Опубликована: Окт. 2, 2018

The CL-20-based cocrystals (CCCs) are now the most active in field of energetic cocrystals, due to an advantage high energy density while a disadvantage low stability CL-20, which may be tuned with desired structures and properties by cocrystallization. This work presents comprehensive insight into packing 27 CCCs observed since 2017. First, it shows multiplicity coformer molecules various shapes sizes. Regarding conformers, β-, γ-, η-, ε-, ζ-forms appear CCCs, total above that CL-20 polymorphs; two forms can exist same CCC highlights difference conformers between single component crystals cocrystals; γ- β-forms govern population 87%. conformational diversity serves as reason for abundance CCCs. Meanwhile, stoichiometric ratios from 1:1 1:6 except 1:5 observed, lower ones predominate populations 48 40% 1:2, respectively. Moreover, exhibits wavelike, sandwich, channel, caged molecular stacking Among these stacking, O···H, O···N, O···O contacts dominate weak intermolecular interactions, feature hydrogen bonding H atoms acyl/ether O molecules, p (of on NO2 CL-20)−π big π-bonds molecules) interactions. interactions contribute small volume variations after cocrystallization, maximum relative error ∼3%. Besides, each mediates those related pure components; no outperforms ε-CL-20 density. Finally, we find contents N facilitate increase coefficients densities. All findings expected enrich knowledge both materials enhance rationalization crystal design.

Язык: Английский

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Polymorphic Transition in Traditional Energetic Materials: Influencing Factors and Effects on Structure, Property, and Performance

Crystal Growth & Design, Год журнала: 2020, Номер 20(5), С. 3561 - 3576

Опубликована: Март 24, 2020

Polymorphism is universal in energetic materials, and polymorphic transformation (PT) causes variations the structure, properties, performance. This article reviews polymorphs of six traditional compounds (ECs), including 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), 1,3,5-trinitro-1,3,5-triazinane (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 2,2-dinitroethylene-1,1-diamine (FOX-7), PT-induced molecular packing structures energies, crystal morphology, sensitivity detonation performance, defects, as well factors influencing PT strategies for controlling PT. In all determined experimentally, there a small difference volume, whereas large can appear conformation, intermolecular distance, pattern, density, sensitivity, Moreover, addition to temperature pressure, quality additive seriously affect addition, recrystallization, coatings, additives are available control Finally, some issues raised, such determination new at high clarifying boundary mechanism, considering extremes understanding an EC, paying attention newly thriving cocrystals ionic salts.

Язык: Английский

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Recent Advances in Polymorph Discovery Methods of Organic Crystals

Crystal Growth & Design, Год журнала: 2022, Номер 23(1), С. 637 - 654

Опубликована: Дек. 1, 2022

Polymorphism, the ability of same substance to crystallize in more than one crystal structure, is a common phenomenon organic crystals, influencing physicochemical properties solid materials many important fields (foods, dyes and pigments, high energic materials, pharmaceuticals, etc.). The utilization various polymorph discovery methods could increase possibility finding polymorphs with desired properties, achieving an optimal performance final product. Recently, there has been steady development both experimental computational methods. To better guide discovery, this paper reviews recent advances screening mainly including solution crystallization, melt structure prediction. This also summarizes nucleation theory polymorphic systems understand formation highlights mechanisms by kinds Finally, challenges are briefly discussed, aimed shorten time make effective.

Язык: Английский

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