Uracil Derivatives for Halogen-Bonded Cocrystals
| Autor: | Antonio Frontera, Yannick Roselló, Elies Molins, Miquel Barceló-Oliver, Mónica Benito |
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| Přispěvatelé: | Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Models
Molecular Materials science Noncovalent interactions QH301-705.5 Supramolecular chemistry Molecular Conformation Infrared spectroscopy Crystal engineering Crystallography X-Ray Cocrystal DFT Catalysis Article Nucleobase Inorganic Chemistry Halogens Non-covalent interactions Biology (General) Physical and Theoretical Chemistry Uracil QD1-999 Molecular Biology Spectroscopy Mechanochemistry chemistry.chemical_classification Halogen bond Nucleobases Molecular Structure Spectrum Analysis Organic Chemistry General Medicine Combinatorial chemistry Computer Science Applications Chemistry chemistry ddc:540 Halogen Crystallization |
| Zdroj: | International Journal of Molecular Sciences Digital.CSIC. Repositorio Institucional del CSIC instname Volume 22 Issue 19 International Journal of Molecular Sciences, Vol 22, Iss 10663, p 10663 (2021) |
| Popis: | Among non-covalent interactions, halogen bonding is emerging as a new powerful tool for supramolecular self-assembly. Here, along with a green and effective method, we report three new halogen-bonded cocrystals containing uracil derivatives and 1,2,4,5-tetrafluoro-3,6-diiodobenzene as X-bond donor coformer. These multicomponent solids were prepared both by solvent-drop grinding and solution methods and further characterized by powder and single-crystal X-ray diffraction, Fourier-transformed infrared spectroscopy, and thermal methods (TGA-DSC). In order to study the relative importance of hydrogen versus halogen bonds in the crystal packing, computational methods were applied. M.B. and E.M. are grateful to the Severo Ochoa FunFuture project (MICINN, CEX2019-917S) and Generalitat de Catalunya (2017SGR1687). A.F. thanks the MICIU/AEI from Spain for financial support (Projects CTQ2017-85821-R and PID2020-115637GB-I00, Feder funds). |
| Databáze: | OpenAIRE |
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