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Experimental and DFT Study on the Compounds [PdCl<inf>2</inf>L<inf>2</inf>] (L = 4-methylpyrazole, 4-iodopyrazole)

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dc.contributor.authorBarra, Carolina V. [UNESP]
dc.contributor.authorTreu-Filho, Oswaldo [UNESP]
dc.contributor.authorRocha, Fillipe V. [UNESP]
dc.contributor.authorMoura, Thales R. [UNESP]
dc.contributor.authorNetto, Adelino V.G. [UNESP]
dc.contributor.authorMauro, Antonio E. [UNESP]
dc.contributor.authorPinheiro, José C.
dc.contributor.authorKondo, Rogério T.
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal do Pará (UFPA)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2018-12-11T17:25:49Z
dc.date.available2018-12-11T17:25:49Z
dc.date.issued2015-01-01
dc.description.abstractTheoretical molecular structures of the complexes [PdCl<inf>2</inf>(HmPz)<inf>2</inf>] (1) and [PdCl<inf>2</inf>(HIPz)<inf>2</inf>](2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. The new complex 2 and the complex 1 were synthesized and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles showed that both compounds exhibited a slightly distorted square planar coordination environment around the palladium center. The theoretical IR spectra of C<inf>s</inf> symmetry (electronic state 1A') of the complexes agree well with the experimental data.en
dc.description.affiliationInstituto de Química, UNESP, CP 335
dc.description.affiliationLaboratório de Química Teórica e Computacional, Departamento de Química, Centro de Ciências Exatas e Naturais, Universidade Federal Do Pará, CP 101101
dc.description.affiliationSeção de Suporte, Centro de Informática de São Carlos, Universidade de São Paulo
dc.description.affiliationUnespInstituto de Química, UNESP, CP 335
dc.format.extent662-671
dc.identifierhttp://dx.doi.org/10.17344/acsi.2014.1299
dc.identifier.citationActa Chimica Slovenica, v. 62, n. 3, p. 662-671, 2015.
dc.identifier.doi10.17344/acsi.2014.1299
dc.identifier.issn1318-0207
dc.identifier.lattes7927677053650819
dc.identifier.orcid0000-0002-0057-7964
dc.identifier.scopus2-s2.0-84943164562
dc.identifier.urihttp://hdl.handle.net/11449/177518
dc.language.isoeng
dc.relation.ispartofActa Chimica Slovenica
dc.relation.ispartofsjr0,274
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.subjectDFT calculation
dc.subjectInfrared Spectroscopy
dc.subjectPalladium(II) complexes
dc.subjectPyrazoles
dc.titleExperimental and DFT Study on the Compounds [PdCl<inf>2</inf>L<inf>2</inf>] (L = 4-methylpyrazole, 4-iodopyrazole)en
dc.typeArtigo
dspace.entity.typePublication
unesp.author.lattes7927677053650819[5]
unesp.author.lattes3300223970814448[6]
unesp.author.orcid0000-0002-0057-7964[5]
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentQuímica Inorgânica - IQARpt

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Araraquara - IQAR - Instituto de Química