NMR and ab initio studies of Mg,Ca, Zn,Cu alizarin complexes |
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| Authors: | Marek Doskocz Karolina Kubas Anna Frąckowiak Roman Gancarz |
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| Affiliation: | 1. Chair and Department of Toxicology, Silesian Piasts University of Medicine in Wroc?aw, ul. Traugutta 57/59, 50-417 Wroc?aw, Poland;2. Department of Bioorganic Chemistry, Faculty of Chemistry, Wroclaw University of Technology, Wybrze?e Wyspiańskiego 27, 50-370 Wroc?aw, Poland;3. Department of Medicinal Chemistry and Microbiology, Faculty of Chemistry, Wroclaw University of Technology, Wybrze?e Wyspiańskiego 27, 50-370 Wroc?aw, Poland |
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| Abstract: | Complexation of Mg2+, Ca2+, Zn2+ and Cu2+ with alizarin, characterized by NMR and theoretical studies (DFT, B3LYP/6-31G(d,p) PCM and NMR GIAO B3LYP/IGLOIII), indicated that the metal ion is attached to two hydroxyl groups in a bidentate mode. The alternative complexation in the bidentate mode, with only one hydroxyl group and a carbonyl oxygen, is less possible as it has a higher energy. |
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| Keywords: | Metal Alizarin Complexation NMR DFT |
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