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: Contribution to journalConference article査読

    4 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    ページ(範囲)631-635
    ページ数5
    ジャーナルApplied Surface Science
    244
    1-4
    DOI
    出版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

    All Science Journal Classification (ASJC) codes

    • 化学 (全般)
    • 凝縮系物理学
    • 物理学および天文学(全般)
    • 表面および界面
    • 表面、皮膜および薄膜

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