Crystal hydrates of organic compounds

Банару, А. М.; Slovokhotov, Yu.L.

doi:10.1134/s0022476615050212

Cited by 7 publications

(4 citation statements)

References 113 publications

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“…H-bonding between a complex and an outer sphere solvent can lead to additional quenching in luminescent materials that are unfavorable for the task-specific design of optical materials [283,284]. Comparison of clathrate, turbolato-clathrate, and non-clathrate hydrates revealed that water associates in the latter can be regarded as fragments of clathrate hydrates [285]. Analysis of hydrate architectures in crystal structures of known kosmotropic and chaotropic agents revealed that the kosmotropes tend to take part in H-bonding with hydrates, while chaotropes in crystals tend to from clathrate hydrate-like structures [286].…”

Section: Analysis Of the Local Connectivity Of A Solventmentioning

confidence: 99%

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Вологжанина

2019

Crystals

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Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition-structure and structure-property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported. Crystals 2019, 9, 478 2 of 40 these fields, the manuscript cites only (i) recent works devoted to the analysis of correlations between intermolecular interactions and properties of a small molecule (for example its inclination to form polymorphs, solvates, and co-crystals), or a corresponding solid (from a well-known requirement for non-linear optical materials to crystallize in acentric space groups, to recent studies devoted to the effect of solvent presence on mechanical properties), and (ii) the corresponding software developed to investigate these correlations and to design novel solid forms with desired physicochemical properties. As the description of structure-property networks describes mainly the papers published in the last 10 years in the field of organic, organometallic, and coordination crystals, then the software under discussion will be limited with those developed by the Cambridge Crystallographic Data Centre (CCDC) for material chemistry and crystallography. Various examples of applications of the CCDC software to functional materials including their combination with other software, and restrictions found, will be given.First, the Cambridge Structural Database (CSD) and components of the CSD-Enterprise will be described in Section 2. Then, some properties related to the appearance of a given supramolecular associate, and the tools to search for an associate in the CSD will be reported in Section 3. The properties of solids dependent on the crystal morphology, the Bravais, Friedel, Donnay, and Harker (BFDH) tool for crystal morphology prediction and its' application to affect crystal morphology, polymorphism, and solvatomorphism will be reported in Section 4. Knowledge-based predictions of H-bonded polymorphism, co-crystal formation, mapping of likely intermolecular interactions, and conformer generation for the synthesis of novel functional materials will be discussed in Section 5, and the analysis of local connectivity and whole architectures of solvent molecules in Section 6. Finally, Section 7 contains information about Python API algorithms compatible with the CSD-Enterprise and about some examples of the successful combination of the CSD-Enterprise tools with exte...

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Section: Analysis Of the Local Connectivity Of A Solventmentioning

confidence: 99%

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Вологжанина

2019

Crystals

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“…These commonly occurring natural hydrates found mostly in sea beds are a huge natural gas reservoir but need elevated pressure to be stable . There are three main types (sI, sII, and sH) of gas hydrates that differ by cage size and number as well as the symmetry of the crystal lattice. − Other variations are also known. − In these host–guest systems, only weak dispersive interactions between hydrated molecules and H 2 O species are expected. Not only hydrocarbons, however, can form clathrate hydrates; such structures are also known containing, e.g., Cl 2 , Br 2 , CO 2 . ,− In some of these phases weak hydrogen bonds between host and guest molecules are present .…”

Section: Introductionmentioning

confidence: 99%

Formation of Crystalline Hydrates by Nonionic Chaotropes and Kosmotropes: Case of Piperidine

Socha

Ciesielski

Boese

et al. 2018

Crystal Growth & Design

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In this Article, a number of single crystal structures of piperidine hydrates are presented. While the lower hydrates, i.e., containing 1/2 or 2 water molecules per amine, present features characteristic for well-defined structures of cocrystals, the higher hydrates ( 8.1 , 9 3/4 , 11 ) have properties more similar to clathrate hydrates with the organic molecules enclosed in cages. However, in these systems some weak hydrogen bonds between piperidine and the water framework exist; thus they cannot be considered as pure host–guest structures. The property of piperidine to crystallize with water giving full enclathration of the amine is compared with the ability of nonionic chaotropes to generate clathrate hydrate-like structures. According to the obtained crystal structures of higher hydrates of piperidine, this amine behaves more like a chaotrope. This finding is supported by Raman spectra in the solid state.

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“…The layers composed of hydrophobic parts of an organic molecule alternate with H-bonds H 2 O...OH 2 , in which hydrophilic groups of organic molecules are also involved. Nets (H 2 O) ∞ are commonly corrugated fragments of clathrate hydrate framework, for example, fragments of dodecahedral cavity 5 12 or truncated octahedral cavity 4 6 6 8 [9]. Despite being corrugated, these nets are usually planar and can be embedded in 2D space without crossing the edges.…”

mentioning

confidence: 99%

“…Practically, this means forming less regular aqueous nets. If a molecule has polar groups all over its outer surface (such as, for example, in cyclodextrins and cucurbiturils), then infinite aqueous nets cannot form, giving way just to finite associates [9]. Thirdly, molecules H 2 O are coordinated by H-bonds in a different manner with different frequencies.…”

mentioning

confidence: 99%

Unusual Types of Layered Organic Crystal Hydrates

Банару¹,

Mammadov²

2021

AChJ

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In molecular crystalline hydrates with a high content of crystallization water infinite H2O...OH2 nets or finite fragments of such nets are formed. As a rule, these nets contain 5- and 6-membered cycles (H2O)n. Brand new topological types of layered organic crystal hydrates among the structures included in the Cambridge Structural Database in 2009–2019 were found and investigated. The discovered nets were deposited to the Topological Types Database. Topological characteristics of new nets are described, in particular, the maximum possible symmetry, information indices, vertex, edge and face transitivity of the nets

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Crystal hydrates of organic compounds

Cited by 7 publications

References 113 publications

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Formation of Crystalline Hydrates by Nonionic Chaotropes and Kosmotropes: Case of Piperidine

Unusual Types of Layered Organic Crystal Hydrates

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