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

研究成果: ジャーナルへの寄稿Conference article

4 引用 (Scopus)

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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.

元の言語英語
ページ(範囲)631-635
ページ数5
ジャーナルApplied Surface Science
244
発行部数1-4
DOI
出版物ステータス出版済み - 5 15 2005
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, 日本
継続期間: 6 21 20046 25 2004

    フィンガープリント

All Science Journal Classification (ASJC) codes

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

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