Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

In this paper we report geometries, magnetic and vibrational spectroscopic properties of croconate complexes [M(C5O5)(H2O)4] (M= Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) calculated at the Density Functional Theory level. The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.

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Main Authors: Ferreira,D. E. C., Dos Santos,H. F., Almeida,W. B. de, Junqueira,G. M. A.
Format: Digital revista
Language:English
Published: Sociedade Brasileira de Química 2007
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532007000700014
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spelling oai:scielo:S0103-505320070007000142008-01-08Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical studyFerreira,D. E. C.Dos Santos,H. F.Almeida,W. B. deJunqueira,G. M. A. oxocarbons coordination compounds vibrational spectroscopy nonlinear optical properties TD-DFT In this paper we report geometries, magnetic and vibrational spectroscopic properties of croconate complexes [M(C5O5)(H2O)4] (M= Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) calculated at the Density Functional Theory level. The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.info:eu-repo/semantics/openAccessSociedade Brasileira de QuímicaJournal of the Brazilian Chemical Society v.18 n.7 20072007-01-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532007000700014en10.1590/S0103-50532007000700014
institution SCIELO
collection OJS
country Brasil
countrycode BR
component Revista
access En linea
databasecode rev-scielo-br
tag revista
region America del Sur
libraryname SciELO
language English
format Digital
author Ferreira,D. E. C.
Dos Santos,H. F.
Almeida,W. B. de
Junqueira,G. M. A.
spellingShingle Ferreira,D. E. C.
Dos Santos,H. F.
Almeida,W. B. de
Junqueira,G. M. A.
Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
author_facet Ferreira,D. E. C.
Dos Santos,H. F.
Almeida,W. B. de
Junqueira,G. M. A.
author_sort Ferreira,D. E. C.
title Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
title_short Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
title_full Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
title_fullStr Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
title_full_unstemmed Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
title_sort molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study
description In this paper we report geometries, magnetic and vibrational spectroscopic properties of croconate complexes [M(C5O5)(H2O)4] (M= Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) calculated at the Density Functional Theory level. The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.
publisher Sociedade Brasileira de Química
publishDate 2007
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532007000700014
work_keys_str_mv AT ferreiradec molecularpropertiesofcoordinationcompoundsofthecroconateionwithfirstrowsivalenttransitionmetalsaquantummechanicalstudy
AT dossantoshf molecularpropertiesofcoordinationcompoundsofthecroconateionwithfirstrowsivalenttransitionmetalsaquantummechanicalstudy
AT almeidawbde molecularpropertiesofcoordinationcompoundsofthecroconateionwithfirstrowsivalenttransitionmetalsaquantummechanicalstudy
AT junqueiragma molecularpropertiesofcoordinationcompoundsofthecroconateionwithfirstrowsivalenttransitionmetalsaquantummechanicalstudy
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