Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory

Boris B. Averkiev, Yan Zhao, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

Abstract

It is shown that new density functionals provide accurate binding energies for conjugated alkenes in Pd and Pt complexes.

Original languageEnglish (US)
Pages (from-to)80-88
Number of pages9
JournalJournal of Molecular Catalysis A: Chemical
Volume324
Issue number1-2
DOIs
StatePublished - 2010

Keywords

  • Binding energy
  • Brueckner coupled cluster calculations
  • Conjugated pi systems
  • Density functionals
  • Pd and Pt complexes

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