Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)
| dc.contributor.author | Barra, Carolina V. [UNESP] | |
| dc.contributor.author | Treu-Filho, Oswaldo [UNESP] | |
| dc.contributor.author | Rocha, Fillipe V. [UNESP] | |
| dc.contributor.author | Moura, Thales R. [UNESP] | |
| dc.contributor.author | Netto, Adelino V. G. [UNESP] | |
| dc.contributor.author | Mauro, Antonio E. [UNESP] | |
| dc.contributor.author | Pinheiro, Jose C. | |
| dc.contributor.author | Kondo, Rogerio T. | |
| dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
| dc.contributor.institution | Fed Univ Para | |
| dc.contributor.institution | Universidade de São Paulo (USP) | |
| dc.date.accessioned | 2018-11-27T02:24:05Z | |
| dc.date.available | 2018-11-27T02:24:05Z | |
| dc.date.issued | 2015-01-01 | |
| dc.description.abstract | Theoretical molecular structures of the complexes [PdCl2(HmPz)(2)] (1) and [PdCl2(HIPz)(2)] (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 Cs symmetry (electronic state 1A') of the complexes agree well with the experimental data. | en |
| dc.description.affiliation | UNESP, Inst Quim, BR-14800900 Araraquara, SP, Brazil | |
| dc.description.affiliation | Fed Univ Para, Ctr Ciencias Exatas & Nat, Dept Quim, Lab Quim Teor & Computac, BR-66075110 Belem, Para, Brazil | |
| dc.description.affiliation | Univ Sao Paulo, Ctr Informat Sao Carlos, Secao Suporte, BR-13560970 Sao Carlos, SP, Brazil | |
| dc.description.affiliationUnesp | UNESP, Inst Quim, BR-14800900 Araraquara, SP, Brazil | |
| dc.description.sponsorship | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
| dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description.sponsorship | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.format.extent | 662-671 | |
| dc.identifier.citation | Acta Chimica Slovenica. Ljubljana: Slovensko Kemijsko Drustvo, v. 62, n. 3, p. 662-671, 2015. | |
| dc.identifier.issn | 1318-0207 | |
| dc.identifier.lattes | 7927677053650819 | |
| dc.identifier.orcid | 0000-0002-0057-7964 | |
| dc.identifier.uri | http://hdl.handle.net/11449/164931 | |
| dc.identifier.wos | WOS:000362384100022 | |
| dc.language.iso | eng | |
| dc.publisher | Slovensko Kemijsko Drustvo | |
| dc.relation.ispartof | Acta Chimica Slovenica | |
| dc.relation.ispartofsjr | 0,274 | |
| dc.rights.accessRights | Acesso restrito | pt |
| dc.source | Web of Science | |
| dc.subject | DFT calculation | |
| dc.subject | Infrared Spectroscopy | |
| dc.subject | Palladium(II) complexes | |
| dc.subject | Pyrazoles | |
| dc.title | Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole) | en |
| dc.type | Artigo | pt |
| dcterms.rightsHolder | Slovensko Kemijsko Drustvo | |
| dspace.entity.type | Publication | |
| relation.isOrgUnitOfPublication | bc74a1ce-4c4c-4dad-8378-83962d76c4fd | |
| relation.isOrgUnitOfPublication.latestForDiscovery | bc74a1ce-4c4c-4dad-8378-83962d76c4fd | |
| unesp.author.lattes | 7927677053650819[5] | |
| unesp.author.lattes | 3300223970814448[6] | |
| unesp.author.orcid | 0000-0002-0057-7964[5] | |
| unesp.campus | Universidade Estadual Paulista (UNESP), Instituto de Química, Araraquara | pt |
| unesp.department | Química Inorgânica - IQAR | pt |