Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)

dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorFed Univ Para
dc.contributorUniversidade de São Paulo (USP)
dc.date.accessioned2018-11-27T02:24:05Z
dc.date.available2018-11-27T02:24:05Z
dc.date.created2018-11-27T02:24:05Z
dc.date.issued2015-01-01
dc.identifierActa Chimica Slovenica. Ljubljana: Slovensko Kemijsko Drustvo, v. 62, n. 3, p. 662-671, 2015.
dc.identifier1318-0207
dc.identifierhttp://hdl.handle.net/11449/164931
dc.identifierWOS:000362384100022
dc.identifier7927677053650819
dc.identifier0000-0002-0057-7964
dc.description.abstractTheoretical 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.
dc.languageeng
dc.publisherSlovensko Kemijsko Drustvo
dc.relationActa Chimica Slovenica
dc.relation0,274
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectDFT calculation
dc.subjectInfrared Spectroscopy
dc.subjectPalladium(II) complexes
dc.subjectPyrazoles
dc.titleExperimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución