Bimetallic thermochemistry: Perturbations in M-H and M-C bonds due to the presence of M′

G. Gregg Reynolds, Emily A. Carter

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6 Scopus citations


The effect of perturbing the environment of a transition metal-ligand (M-L) complex by the addition of another metal atom, M′, was investigated by ab initio generalized valence bond/correlation-consistent configuration interaction methods. We have examined the properties of low-lying states of Pt-X, Zr-X, and (PtZr)-X, where X = {H, CH3}. The bonding trends of the transition metal diatomic-ligand complexes have been compared to their monometallic analogs. We find that Zr acts as an electron donor in all the diatomic complexes and that in these complexes the hydride-diatomic bond strengths are increased much more on average than the methyl-diatomic bonds relative to the monometallic complexes. For example, the PtZr-H bond strength is increased by over 14 kcal/mol relative to Zr-H, while the Zr-CH3 bond strength increases only by 4 kcal/mol in the bimetallic complex. The Pt-ligand bond strengths also both increase upon "alloying" the transition metal, but the magnitude of the changes are more similar - 8 kcal/mol for the hydride versus 6 kcal/mol in the methyl complex. We comment on the implications of these results for the potential use of PtZr alloys as dehydrogenation catalysts.

Original languageEnglish (US)
Pages (from-to)8144-8153
Number of pages10
JournalJournal of physical chemistry
Issue number33
StatePublished - 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Engineering
  • Physical and Theoretical Chemistry


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