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Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)]: A DFT study

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dc.contributor.authorTreu-Filho, Oswaldo [UNESP]
dc.contributor.authorPinheiro, Jose C.
dc.contributor.authorde Souza, Rodrigo A. [UNESP]
dc.contributor.authorKondo, Rogerio T.
dc.contributor.authorde Paula Ferreira, Raimundo D.
dc.contributor.authorde Figueiredo, Antonio F.
dc.contributor.authorMauro, Antonio Eduardo [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal do Pará (UFPA)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:20:33Z
dc.date.available2014-05-20T15:20:33Z
dc.date.issued2007-12-01
dc.description.abstractTheoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)] (tmen = N,N,N',N'-tetramethylethylenediamine) were investigated using B3LYP/DFT method. The calculated molecular parameters, bond distances and angles, revealed a square-planar geometry around the metallic center for both compounds with the azide being linear. The theoretical infrared spectra of C, symmetry (electronic state (1)A) of the compounds are in agreement with the experimental data. (C) 2007 Elsevier B.V. All rights reserved.en
dc.description.affiliationUNESP, Inst Quim Araraquara, BR-14801970 Araraquara, SP, Brazil
dc.description.affiliationUFPA, Lab Quim Teor & Comp, Dept Quim, Ctr Ciências Exatas & Nat, BR-66075110 Belem, Para, Brazil
dc.description.affiliationUSP, Ctr Informat Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim Araraquara, BR-14801970 Araraquara, SP, Brazil
dc.format.extent1501-1504
dc.identifierhttp://dx.doi.org/10.1016/j.inoche.2007.09.017
dc.identifier.citationInorganic Chemistry Communications. Amsterdam: Elsevier B.V., v. 10, n. 12, p. 1501-1504, 2007.
dc.identifier.doi10.1016/j.inoche.2007.09.017
dc.identifier.issn1387-7003
dc.identifier.lattes3300223970814448
dc.identifier.urihttp://hdl.handle.net/11449/31833
dc.identifier.wosWOS:000251977500028
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofInorganic Chemistry Communications
dc.relation.ispartofjcr1.810
dc.relation.ispartofsjr0,430
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectpalladium(II)pt
dc.subjectN,N,N ',N '-tetramethylethylenediaminept
dc.subjectinfrared spectrumpt
dc.subjectmolecular structurept
dc.subjectDFTpt
dc.titleMolecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)]: 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.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentQuímica Inorgânica - IQARpt

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Araraquara - IQAR - Instituto de Química