Tuning Proton Behavior in a Ternary Molecular Complex

Thomas, Lynne H.; Blagden, Nicholas; Gutmann, Matthias J.; Kállay, András Arnold; Parkin, Andrew; Seaton, Colin C.; Wilson, Chick C.

doi:10.1021/cg100315u

Cited by 35 publications

(33 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[14][15][16] Solid-state proton transfer processes across HBs, including temperature dependent proton migration, are typically followed using neutron diffraction; a method which allows the unambiguous determination of H-atom positions and, often important in such studies, also reveals H-atom anisotropic displacement parameters (ADPs). 17 Other experimental methods such as 14 NQR (nuclear quadrupole resonance) spectroscopy, 18 X-ray photoelectron spectroscopy 19 and solidstate NMR 20,21 combined with computational methods 22,23 can offer alternatives to diffraction methods in determining H-atom positions. Recently, X-ray diffraction has been shown to be useful in such studies, notwithstanding the fact that the precision of the determination of H-atom parameters is lower.…”

Section: Introductionmentioning

confidence: 99%

Exploring short strong hydrogen bonds engineered in organic acid molecular crystals for temperature dependent proton migration behaviour using single crystal synchrotron X-ray diffraction (SCSXRD)

et al. 2019

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Exploring short strong hydrogen bonds engineered in organic acid molecular crystals for temperature dependent proton migration behaviour using single crystal synchrotron X-ray diffraction (SCSXRD)

et al. 2019

Self Cite

View full text Add to dashboard Cite

show abstract

“…Crystallographic details for single-crystal structure determinations. [18] I II III IV formula C 10 H 10 N 2 ·2 (C 7 H 4 N 2 O 6 )·2 (C 9 H 10 NO 2 ) C 10 H 10 N 2 ·C 10…”

Section: Methodsmentioning

confidence: 99%

“…The level of proton disorder depends on the crystal state and has been investigated further by variable-temperature X-ray and neutron diffraction studies. [10] The creation of ternary co-crystals thus offers the possibility for future study into the role of the crystal structure upon proton disorder if the same hydrogen bond can be retained through a set of ternary co-crystals with variations in the third component. The three components form 2D sheets in the (203) plane through weak CÀH···O=N interactions ( Figure 6).…”

Section: Introductionmentioning

confidence: 99%

Creation of Ternary Multicomponent Crystals by Exploitation of Charge‐Transfer Interactions

Seaton

Blagden

Munshi

et al. 2013

Chemistry A European J

Self Cite

View full text Add to dashboard Cite

show abstract

“…Thus, H-bonded heterosynthons are able to interact with the third co-former through halogen bonds [226][227][228]. π-Stacking in conjunction with hydrogen bonding was used for synthesis of ternary co-crystals [229,230]. Combination of H-bonded synthons and stacking interactions between donor and acceptor planar molecules allowed Desiraju and co-workers to synthesize quaternary and even quintinary co-crystals [231,232].…”

Section: Co-crystals Designmentioning

confidence: 99%

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Вологжанина

2019

Crystals

View full text Add to dashboard Cite

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...

show abstract

Tuning Proton Behavior in a Ternary Molecular Complex

Abstract: Bradford Scholars -how to deposit your paper Overview Copyright check• Check if your publisher allows submission to a repository.• Use the Sherpa RoMEO database if you are not sure about your publisher's position or email openaccess@bradford.ac.uk.

Cited by 35 publications

References 34 publications

Exploring short strong hydrogen bonds engineered in organic acid molecular crystals for temperature dependent proton migration behaviour using single crystal synchrotron X-ray diffraction (SCSXRD)

Exploring short strong hydrogen bonds engineered in organic acid molecular crystals for temperature dependent proton migration behaviour using single crystal synchrotron X-ray diffraction (SCSXRD)

Creation of Ternary Multicomponent Crystals by Exploitation of Charge‐Transfer Interactions

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Contact Info

Product

Resources

About