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

Authors

  • Carolina V Barra
  • Oswaldo Treu Filho
  • Fillipe Vieira Rocha Universidade Estadual Paulista "Júlio de Mesquita Filho" (UNESP)
  • Thales R Moura
  • Adelino V Godoy Netto
  • Antonio E Mauro
  • José C Pinheiro
  • Rogério T Kondo

DOI:

https://doi.org/10.17344/acsi.2014.1299

Keywords:

DFT calculation, Infrared Spectroscopy, Palladium(II) complexes, Pyrazoles

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 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. A description of the molecular orbital (HOMO and LUMO) for compounds (1) and (2) was also given in this work.

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Published

21.04.2015

Issue

Vol. 62 No. 3 (2015)

Section

Inorganic chemistry

License

Except where otherwise noted, articles in this journal are published under the Creative Commons Attribution 4.0 International License