SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
Semi-empirical calculations were used to characterize the orotic acid structure. The structures optimised using the PM3, AM1, and CNDO methods were compared with the crystallographic data. Orotic acid is a polydentate ligand due to the net charge on the atoms from the functional group. A compound wa...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2010
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100003 |
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| Sumario: | Semi-empirical calculations were used to characterize the orotic acid structure. The structures optimised using the PM3, AM1, and CNDO methods were compared with the crystallographic data. Orotic acid is a polydentate ligand due to the net charge on the atoms from the functional group. A compound was synthesized by reacting orotic acid with zinc acetate dihydrated in a neutral and non-aqueous media. This compound was characterized by elemental analysis, spectroscopy, and thermal analysis. The orotic acid replaces water molecules from zinc acetate dihydrate and coordinates through an exo-cyclic oxygen. Based on the probable structure, PM3 semi-empirical calculations of the complex of Zn(II) were performed. The semi-empirical calculations suggest that the orotic acid coordinated through C2=O group, where acetate groups maintained the bidentate coordination and the Zn- H3Or distance is greater than that the Zn- H2O distance for the Zn(II) acetate dihydrate. |
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