| Autor: |
Vegetabile JD; Department of Chemistry, North Central College, 131 S. Loomis, St., Naperville IL, 60540 , USA., Kaduk JA; Department of Chemistry, North Central College, 131 S. Loomis, St., Naperville IL, 60540 , USA. |
| Jazyk: |
angličtina |
| Zdroj: |
Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 Sep 30; Vol. 78 (Pt 10), pp. 1061-1065. Date of Electronic Publication: 2022 Sep 30 (Print Publication: 2022). |
| DOI: |
10.1107/S2056989022009409 |
| Abstrakt: |
The crystal structure of anhydrous 2,5-dhy-droxy-terephthalic acid, C 8 H 6 O 6 , was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The published structure of 2,5-di-hydroxy-terephthalic acid dihydrate was also optimized. The carb-oxy-lic acid groups form strong hydrogen bonds, which form centrosymmetric rings with graph set R 2 2 (8). These hydrogen bonds link the mol-ecules into chains along [011]. There is an intra-molecular O-H⋯O hydrogen bond between the hydroxyl group and the carbonyl group of the carb-oxy-lic acid. The hydrogen bonding in the dihydrate is very different. Although the intra-molecular hy-droxy/carb-oxy-lic acid hydrogen bond is present, the water mol-ecule acts as an acceptor to the carb-oxy-lic acid and a donor to two other oxygen atoms. The carb-oxy-lic acid groups do not inter-act with each other directly.
(© Vegetabile and Kaduk 2022.) |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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