Qualitative EH-FMO interpretation of the 195Pt NMR shifts in heterobimetallic complexes containing the Pt-Pd-Y core: An inverse halogen dependence

Fabio Pichierri, Elisabetta Chiarparin, Ennio Zangrando, Lucio Randaccio, Dagmar Holthenrich, Bernhard Lippert

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19 Citations (Scopus)


The 195Pt chemical shift in complexes of type trans-[a2Pt(mecyt)2PdY]n+ (mecyt=1-methylcytosinato, a=NH3 or NH2Me, Y=neutral or monoanionic ligand) covers a range of 500 ppm, depending on the variation of the Y ligand bound trans to the Pt atom. These chemical shifts were correlated with energy differences between MOs, obtained from extended Hückel-fragment molecular orbital (EH-FMO) calculations. An inverse halogen dependence of the 195Pt chemical shift versus orbital energy differences is obtained, with a correlation coefficient of 0.99. The results appear less straightforward when the analysis is extended to other ligands, namely those containing N-, S-or O-type donor atoms. The crystal structures of two other complexes of the heterobimetallic series, trans-[(NH2Me)2Pt(mecyt)2Pd(meim)](NO 3)2 (meim=1-methylimidazole) (1) and trans-{[(NH2Me)2Pt(mecyt)2Pd] 2(tzl)}(NO3)3 (tzl= 1,2,4-triazolate anion) (2), are also reported. In the latter tetranuclear derivative the Pt-Pd distance of 2.4833(8) Å is slightly but significantly shorter than that of 2.5097(8) Å found in the dinuclear species 1.

Original languageEnglish
Pages (from-to)109-116
Number of pages8
JournalInorganica Chimica Acta
Issue number1-2
Publication statusPublished - 1997 Nov 1
Externally publishedYes


  • Crystal structures
  • Heterobimetallic complexes
  • Molecular orbital analysis
  • Nucleobase complexes
  • Platinum complexes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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