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Structural characterization and DFT study of bis{(S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoato-κ(2) N,O}(1,10-phenanthroline-κ(2) N,N′)cadmium(II) tetrahydrate
In the title compound, [Cd(C(16)H(16)O(3))(2)(C(12)H(8)N(2))]·4H(2)O, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the l-tyrosine-derived ligand (S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoic acid (L) in a κ(2) N,O amino acid chela...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127690/ https://www.ncbi.nlm.nih.gov/pubmed/30225129 http://dx.doi.org/10.1107/S205698901801157X |
Sumario: | In the title compound, [Cd(C(16)H(16)O(3))(2)(C(12)H(8)N(2))]·4H(2)O, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the l-tyrosine-derived ligand (S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoic acid (L) in a κ(2) N,O amino acid chelating mode, exhibiting an (N,N′)-trans disposition, and by 1,10-phenanthroline in a κ(2) N,N′ mode. The latter ligand is also located about the twofold rotation axis that bisects the central six-members ring. The phenolic groups remain protonated and non-coordinating and take part as acceptors in the intramolecular hydrogen bonds with the amino groups of the acido ligands. The Cd ion is six-coordinated in a distorted octahedral environment. In the crystal, O—H⋯O hydrogen bonds result in the formation of three-dimensional network structures. The title complex has also been characterized by IR and (1)H NMR spectroscopy and DFT studies. The crystal studied was refined as an inversion twin. |
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