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Journal of the Chilean Chemical Society

versión On-line ISSN 0717-9707

Resumen

SEGUEL, GLORIA V; RIVAS, BERNABÉ L  y  PAREDES, CÉSAR. SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS. J. Chil. Chem. Soc. [online]. 2010, vol.55, n.1, pp.5-7. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072010000100003.

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.

Palabras clave : Zinc(II) acetate; metal acetate; orotic acid; semi-empirical calculations.

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