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:	SEGUEL,GLORIA V, RIVAS,BERNABÉ L, PAREDES,CÉSAR
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2010
Materias:	Zinc(II) acetate metal acetate orotic acid semi-empirical calculations
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100003
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spelling	oai:scielo:S0717-970720100001000032010-04-29SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDSSEGUEL,GLORIA VRIVAS,BERNABÉ LPAREDES,CÉSAR Zinc(II) acetate metal acetate orotic acid semi-empirical calculations 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.1 20102010-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100003en10.4067/S0717-97072010000100003
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Zinc(II) acetate metal acetate orotic acid semi-empirical calculations
spellingShingle	Zinc(II) acetate metal acetate orotic acid semi-empirical calculations SEGUEL,GLORIA V RIVAS,BERNABÉ L PAREDES,CÉSAR SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
description	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.
author	SEGUEL,GLORIA V RIVAS,BERNABÉ L PAREDES,CÉSAR
author_facet	SEGUEL,GLORIA V RIVAS,BERNABÉ L PAREDES,CÉSAR
author_sort	SEGUEL,GLORIA V
title	SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
title_short	SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
title_full	SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
title_fullStr	SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
title_full_unstemmed	SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS
title_sort	synthesis and characterization of zn(ii) complex with the acetate and orotic acid mk ligands
publisher	Sociedad Chilena de Química
publishDate	2010
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100003
work_keys_str_mv	AT seguelgloriav synthesisandcharacterizationofzniicomplexwiththeacetateandoroticacidmkligands AT rivasbernabel synthesisandcharacterizationofzniicomplexwiththeacetateandoroticacidmkligands AT paredescesar synthesisandcharacterizationofzniicomplexwiththeacetateandoroticacidmkligands
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SYNTHESIS AND CHARACTERIZATION OF Zn(II) COMPLEX WITH THE ACETATE AND OROTIC ACID MK LIGANDS

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