Hydride donor abilities of cationic transition metal hydrides from DFT-PCM calculations

Gábor Kovács, I. Pápai

Research output: Article

31 Citations (Scopus)


Density functional theory and the polarizable continuum solvation model have been applied to compute thermodynamic hydride donor abilities of cationic [MH(diphosphine)2]+ complexes (M = Ni, Pd, Pt). The accuracy of the applied computational methods has been assessed by comparison of calculated Gibbs-free energies of reactions involving the hydrides as products with available experimental data. The mean absolute deviation of the calculated results from experiment varies between 2 and 5 kcal/mol depending on the choice of the solute cavity model. The PCM-UA0 method, which was found to provide the most reliable predictions for the investigated reactions, was applied to estimate the hydricity of [MH(diphosphine)2]+ complexes. The recently synthesized [PdH(dppe)2]+ cation is predicted to be an effective hydride donor.

Original languageEnglish
Pages (from-to)820-825
Number of pages6
Issue number4
Publication statusPublished - febr. 13 2006

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

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