Categorizing and Understanding Energetic Crystals DOI
Rupeng Bu,

Fangbao Jiao,

Guangrui Liu

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 21(1), P. 3 - 15

Published: Nov. 24, 2020

The subject of energetic crystals has been significantly enriched in the past several decades, with number rising rapidly. Meanwhile, some new types have appeared, such as extended solids, ionic salts, metal organic frames, cocrystals, metallic hydrogen, and perovskites. They may dazzle us but give rise to a difficulty understanding these compounds work achieve general knowledge from them design ones; thus, it becomes interesting crucial categorize crystals. In this work, on basis primary constituent parts their interactions crystal, we classify experimentally observed theoretically predicted into five types, including molecular atomic mixed-type crystal; i.e., cover all crystal exhibit high diversity. By categorization, will become much easier understand predict various formation energy release mechanisms Furthermore, dependence level type is summarized, content increase follows an order mixed crystal. general, highly should exist under pressure, while moderate or low can common conditions. Thus, presents overall perspective structures materials makes increasing roughly readily understandable, despite diversity complexity structures.

Language: Английский

Crystal Engineering of Pharmaceutical Cocrystals in the Discovery and Development of Improved Drugs DOI
Geetha Bolla, Bipul Sarma, Ashwini Nangia

et al.

Chemical Reviews, Journal Year: 2022, Volume and Issue: 122(13), P. 11514 - 11603

Published: June 1, 2022

The subject of crystal engineering started in the 1970s with study topochemical reactions solid state. A broad chemical definition was published 1989, and supramolecular synthon concept proposed 1995 followed by heterosynthons their potential applications for design pharmaceutical cocrystals 2004. This review traces development synthons as robust recurring hydrogen bond patterns construction architectures, notably, beginning early 2000s to present time. ability a cocrystal between an active ingredient (API) pharmaceutically acceptable coformer systematically tune physicochemical properties drug (i.e., solubility, permeability, hydration, color, compaction, tableting, bioavailability) without changing its molecular structure is hallmark platform, bridge discovery development. With via prototype case studies improve solubility place (2000–2015), period 2015 time has witnessed launch several salt–cocrystal drugs improved efficacy high bioavailability. on design, synthesis, afford products substances will interest researchers engineering, chemistry, medicinal process development, materials sciences. scale-up salts using continuous manufacturing technologies provides high-value pharmaceuticals economic environmental benefits.

Language: Английский

Citations

340
Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review DOI
Rupeng Bu, Ying Xiong, Xianfeng Wei

et al.

Crystal Growth & Design, Journal Year: 2019, Volume and Issue: 19(10), P. 5981 - 5997

Published: Sept. 9, 2019

Hydrogen bonding (HB) universally exists in CHON-containing energetic materials (EMs) and significantly influences their structures, properties, performances. As time proceeds, some new types of EMs such as cocrystals (ECCs) ionic salts (EISs) are thriving currently richening insight into the HB EMs, these reviewed this article well. The intramolecular mostly stable molecules while seldom less molecules; weak abundant HBs dominate intermolecular interactions consolidate crystal packing. For ECCs with neutral heterogeneous molecules, serve one strategies for design. In comparison, EISs greatly strengthened polarity increases ionization. A strong usually enhances molecular stability large π-bonds packing coefficients facilitates reversible H transfer, which is advantageous low mechanical sensitivity. HB-aided π–π stacking that favors sensitivity observed all three kinds including traditional homogeneous EISs. However, a an EM causes ready thereby worsening thermal stability. Thus, influence on can go both ways, there should be balance when HB-containing designed.

Language: Английский

Citations

131
π–π Stacking Contributing to the Low or Reduced Impact Sensitivity of Energetic Materials DOI
Rupeng Bu, Ying Xiong, Chaoyang Zhang

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 20(5), P. 2824 - 2841

Published: April 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.

Language: Английский

Citations

109
Mechanochemistry: A Green Approach in the Preparation of Pharmaceutical Cocrystals DOI Creative Commons

Mizraín Solares-Briones,

Guadalupe Coyote-Dotor,

José C. Páez-Franco

et al.

Pharmaceutics, Journal Year: 2021, Volume and Issue: 13(6), P. 790 - 790

Published: May 25, 2021

Mechanochemistry is considered an alternative attractive greener approach to prepare diverse molecular compounds and has become important synthetic tool in different fields (e.g., physics, chemistry, material science) since ecofriendly procedure that can be carried out under solvent free conditions or the presence of minimal quantities (catalytic amounts). Being able substitute, many cases, classical solution reactions often requiring significant amounts solvents. These sustainable methods have had enormous impact on a great variety chemistry fields, including catalysis, organic synthesis, metal complexes formation, preparation multicomponent pharmaceutical solid forms, etc. In this sense, we are interested highlighting advantages mechanochemical obtaining cocrystals. Hence, review, describe discuss relevance procedures formation forms focusing Additionally, at end paper, collect chronological survey most representative scientific papers reporting synthesis

Language: Английский

Citations

97
Review of the Intermolecular Interactions in Energetic Molecular Cocrystals DOI
Guangrui Liu, Su‐Huai Wei, Chaoyang Zhang

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 20(10), P. 7065 - 7079

Published: Aug. 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.

Language: Английский

Citations

79
Toward the defect engineering of energetic materials: A review of the effect of crystal defects on the sensitivity DOI
Kai Zhong, Rupeng Bu,

Fangbao Jiao

et al.

Chemical Engineering Journal, Journal Year: 2021, Volume and Issue: 429, P. 132310 - 132310

Published: Sept. 9, 2021

Language: Английский

Citations

61
Cocrystals; basic concepts, properties and formation strategies DOI
Shahab Khan, Muhammad Zahoor,

Mudassir Ur Rahman

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 237(3), P. 273 - 332

Published: Feb. 9, 2023

Abstract Cocrystallization is an old technique and remains the focus of several research groups working in field Chemistry Pharmacy. This basically for improving physicochemical properties material which can be active pharmaceutical ingredients (APIs) or other chemicals with poor profile. So this review article has been presented order to combine various concepts scientists chemistry, pharmacy crystal engineering, also it was attempt elaborate belonging designing, their structures applications. A handsome efforts have made bring together different fields make chemistry easier a pharmacist chemists pertaining cocrystals. Various aspects being used as co-formers explored predict formation co-crystals molecular salts even inorganic

Language: Английский

Citations

23
Polymorphic Transition in Traditional Energetic Materials: Influencing Factors and Effects on Structure, Property, and Performance DOI
Rupeng Bu, Hongzhen Li, Chaoyang Zhang

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 20(5), P. 3561 - 3576

Published: March 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.

Language: Английский

Citations

63
Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials DOI
Guangrui Liu, Rupeng Bu, Xin Huang

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(2), P. 954 - 970

Published: Jan. 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.

Language: Английский

Citations

30
The pKa rule in light of local mode force constants DOI Creative Commons
Mateus Quintano, Renaldo T. Moura, Elfi Kraka

et al.

Chemical Physics Letters, Journal Year: 2023, Volume and Issue: 826, P. 140654 - 140654

Published: June 10, 2023

Language: Английский

Citations

17