Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations

Semiempirical calculations on the dihydrated Zn (II) acetate and monohydrated Cu(II) acetate structures have been carried out. The optimized structures by the PM3 and AM1 methods were compared with crystallographic data in order to analyze the reliability of the data and its use in the calculations...

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Autores principales:	SEGUEL,GLORIA V, RIVAS,BERNABÉ L, NOVAS,CLAUDIA
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2005
Materias:	Metal acetates semi-empirical calculations poly (ally lamine)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000100006
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spelling	oai:scielo:S0717-970720050001000062005-05-27Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculationsSEGUEL,GLORIA VRIVAS,BERNABÉ LNOVAS,CLAUDIA Metal acetates semi-empirical calculations poly (ally lamine) Semiempirical calculations on the dihydrated Zn (II) acetate and monohydrated Cu(II) acetate structures have been carried out. The optimized structures by the PM3 and AM1 methods were compared with crystallographic data in order to analyze the reliability of the data and its use in the calculations of the structures of the compounds obtained from poly (allylamine) with Zn(II) acetate and Cu(II) acetate. These compounds were characterized by means of elemental analysis, magnetic moments, FT-IR and electronic spectroscopy in the d-d region of the spectrum. The PM3 calculations of copper acetate monohydrate and the polychelate do not show differences. The Cu-Cu distance presents a difference of 0.04 A, which is in agreement with the high similarity, the electronic spectra and the magnetic measurementsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.50 n.1 20052005-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000100006en10.4067/S0717-97072005000100006
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Metal acetates semi-empirical calculations poly (ally lamine)
spellingShingle	Metal acetates semi-empirical calculations poly (ally lamine) SEGUEL,GLORIA V RIVAS,BERNABÉ L NOVAS,CLAUDIA Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
description	Semiempirical calculations on the dihydrated Zn (II) acetate and monohydrated Cu(II) acetate structures have been carried out. The optimized structures by the PM3 and AM1 methods were compared with crystallographic data in order to analyze the reliability of the data and its use in the calculations of the structures of the compounds obtained from poly (allylamine) with Zn(II) acetate and Cu(II) acetate. These compounds were characterized by means of elemental analysis, magnetic moments, FT-IR and electronic spectroscopy in the d-d region of the spectrum. The PM3 calculations of copper acetate monohydrate and the polychelate do not show differences. The Cu-Cu distance presents a difference of 0.04 A, which is in agreement with the high similarity, the electronic spectra and the magnetic measurements
author	SEGUEL,GLORIA V RIVAS,BERNABÉ L NOVAS,CLAUDIA
author_facet	SEGUEL,GLORIA V RIVAS,BERNABÉ L NOVAS,CLAUDIA
author_sort	SEGUEL,GLORIA V
title	Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
title_short	Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
title_full	Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
title_fullStr	Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
title_full_unstemmed	Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
title_sort	polymeric ligand-metal acetate interactions: spectroscopic study and semi-empirical calculations
publisher	Sociedad Chilena de Química
publishDate	2005
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000100006
work_keys_str_mv	AT seguelgloriav polymericligandmetalacetateinteractionsspectroscopicstudyandsemiempiricalcalculations AT rivasbernabel polymericligandmetalacetateinteractionsspectroscopicstudyandsemiempiricalcalculations AT novasclaudia polymericligandmetalacetateinteractionsspectroscopicstudyandsemiempiricalcalculations
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Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations

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