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Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl-, SCN-): A DFT study

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dc.contributor.authorTreu-Filho, Oswaldo [UNESP]
dc.contributor.authorRocha, Fillipe V. [UNESP]
dc.contributor.authorNetto, Adelino Vieira de Godoy [UNESP]
dc.contributor.authorPinheiro, Jose C.
dc.contributor.authorUtuni, Vegner H. S. [UNESP]
dc.contributor.authorKondo, Rogerio T.
dc.contributor.authorMauro, Antonio Eduardo [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T14:20:04Z
dc.date.available2014-05-20T14:20:04Z
dc.date.issued2009-03-17
dc.description.abstractTheoretical molecular structures of the complexes [PdCl2(tdmPz)] (1) and [Pd(SCN)(2)(tdmPz)] (2) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles indicated a square planar coordination polyhedron around the palladium center for (1) whereas complex (2) exhibited a slightly distortion in its square planar coordination environment. The theoretical infrared spectra of C, symmetry (electronic state (1)A) of the compounds are in agreement with the experimental data. The molecular orbital description HOMO and LUMO for compounds (1) and (2) were also described in this work. (C) 2009 Elsevier B.V. All rights reserved.en
dc.description.affiliationUNESP, Inst Quim, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationFed Univ Para, Lab Quim Teor & Computac, Dept Quim, Ctr Ciencias Exatas & Nat, BR-66075110 Amazonia, PA, Brazil
dc.description.affiliationUniv São Paulo, Secao Suporte, Ctr Informat São Carlos, BR-13560970 São Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, BR-14800900 Araraquara, SP, Brazil
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent239-243
dc.identifierhttp://dx.doi.org/10.1016/j.molstruc.2008.12.066
dc.identifier.citationJournal of Molecular Structure. Amsterdam: Elsevier B.V., v. 921, n. 1-3, p. 239-243, 2009.
dc.identifier.doi10.1016/j.molstruc.2008.12.066
dc.identifier.issn0022-2860
dc.identifier.lattes3300223970814448
dc.identifier.lattes7927677053650819
dc.identifier.orcid0000-0002-0057-7964
dc.identifier.urihttp://hdl.handle.net/11449/26025
dc.identifier.wosWOS:000264711100035
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.ispartofjcr2.011
dc.relation.ispartofsjr0,409
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectDFT calculationen
dc.subjectTotal atomic chargesen
dc.subjectInfrared spectroscopyen
dc.subjectPalladiumen
dc.titleMolecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl-, SCN-): A DFT studyen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.author.lattes3300223970814448[7]
unesp.author.lattes7927677053650819[3]
unesp.author.orcid0000-0002-0057-7964[3]
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentQuímica Inorgânica - IQARpt

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Araraquara - IQAR - Instituto de Química