Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)
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Data
2015-01-01
Autores
Barra, Carolina V. [UNESP]
Treu-Filho, Oswaldo [UNESP]
Rocha, Fillipe V. [UNESP]
Moura, Thales R. [UNESP]
Netto, Adelino V. G. [UNESP]
Mauro, Antonio E. [UNESP]
Pinheiro, Jose C.
Kondo, Rogerio T.
Título da Revista
ISSN da Revista
Título de Volume
Editor
Slovensko Kemijsko Drustvo
Resumo
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.
Descrição
Palavras-chave
DFT calculation, Infrared Spectroscopy, Palladium(II) complexes, Pyrazoles
Como citar
Acta Chimica Slovenica. Ljubljana: Slovensko Kemijsko Drustvo, v. 62, n. 3, p. 662-671, 2015.