Density functional theory studies on decomposition of ethyl-palladium complexes: An important role of cationic species

Rado Raharintsalama, Hiroaki Munakata, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)

Abstract

Density functional theory calculations were applied to investigate the β-hydrogen-elimination of the ethyl-palladium complexes, cis-(Me 3 P) 2 (Et)PdHX, where X = Cl, Br or I, to form ethene and hydrido-palladium complexes. Effects of substitution of halogen ligands and coordination of solvent molecules on geometric parameters and energies were investigated. Studies on solvated reaction intermediates revealed the agostic ethyl-palladium complexes to be important in the decomposition processes of the ethyl-palladium complexes.

Original languageEnglish
Pages (from-to)631-635
Number of pages5
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 Jun 25

Keywords

  • Agostic palladium complex
  • Cationic palladium complex
  • Density functional theory
  • Solvent effects
  • β-Hydrogen- elimination

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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