Oxalic acid, a versatile coformer for multicomponent forms with 9-ethyladenine
- Six new multicomponent solids of 9-ethyladenine and oxalic acid have been detected and characterized. The salt screening has been performed by mechanochemical and solvent crystallization processes. Single crystals of the anhydrous salts in 1:1 and 2:1 nucleobase:coformer molar ratio were obtained by solution crystallization and elucidated by single-crystal X-ray analysis. The supramolecular interactions observed in these solids have been studied using density functional theory (DFT) calculations and characterized by the quantum theory of “atoms in molecules” (QTAIM) and the noncovalent interaction plot (NCIPlot) index methods. The energies of the H-bonding networks observed in the solid state of the anhydrous salts in 1:1 and 2:1 nucleobase:coformer are reported, disclosing the strong nature of the charge assisted NH···O hydrogen bonds and also the relative importance of ancillary C–H··O H-bonds.
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| Author: | Mónica BenitoORCiDGND, Miquel Barceló-Oliver, Antonio Frontera, Elies Molins |
|---|---|
| URN: | urn:nbn:de:bvb:384-opus4-1044467 |
| Frontdoor URL | https://opus.bibliothek.uni-augsburg.de/opus4/104446 |
| ISSN: | 2073-4352OPAC |
| Parent Title (English): | Crystals |
| Publisher: | MDPI AG |
| Type: | Article |
| Language: | English |
| Year of first Publication: | 2022 |
| Publishing Institution: | Universität Augsburg |
| Release Date: | 2023/05/19 |
| Tag: | Inorganic Chemistry; Condensed Matter Physics; General Materials Science; General Chemical Engineering |
| Volume: | 12 |
| Issue: | 1 |
| First Page: | 89 |
| DOI: | https://doi.org/10.3390/cryst12010089 |
| Institutes: | Mathematisch-Naturwissenschaftlich-Technische Fakultät |
| Mathematisch-Naturwissenschaftlich-Technische Fakultät / Institut für Physik | |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Licence (German): |  CC-BY 4.0: Creative Commons: Namensnennung (mit Print on Demand) |
