Spectroscopic and theoretical study of [PdCl3(C2H4)]- and [PdCl3(C2D4)]- complexes

É Bencze, I. Pápal, J. Mink, P. L. Goggin

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Abstract

FTIR and FT-Raman spectra of [PdCl3(C2H4)] and [PdCl3(C2D4)]- anions have been recorded at greater sensitivity than hitherto and assigned on the basis of the well-studied Zeise's salt. Density functional theory (DFT) calculations were performed in order to obtain the optimised geometry, the vibrational frequencies and IR intensities of the Pd-complex. The comparison of the theoretical infrared spectra, the H/D isotopic shifts and the shifts in the CC stretching and CH scissoring frequencies upon coordination with those from experimental study show a remarkable agreement for the [PdCl3(C2H4)]- and [PdCl3(C2D4)]- species. The optimised PdC bond distance is 2.197 Å, indicating that the metal-ligand bond is weaker in [PdCl3(C2H4)]- than in Zeise's salt but C2H4 seems to be more distorted in the Pd-analogue. The calculated force constants also confirm the lower stability of the Pd-complex.

Original languageEnglish
Pages (from-to)118-121
Number of pages4
JournalJournal of Organometallic Chemistry
Volume584
Issue number1
DOIs
Publication statusPublished - Jul 10 1999

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Keywords

  • Density functional theory
  • FTIR; FT-Raman spectroscopy
  • Normal coordinate analysis
  • Palladium

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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