Bimetallic Activation in the Reaction of Dinuclear Ruthenium Complexes with Ethylene

DOI Web Site Web Site 参考文献17件
  • OSHIMA Masato
    Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
  • ITO Masaharu
    Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
  • SUZUKI Shin-ya
    Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
  • MATSUMURA Kazuhide
    Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
  • SUZUKI Hiroharu
    Department of Applied Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology 2-12-1 O-okayama, Meguro-ku, Tokyo 152-8552, Japan

この論文をさがす

抄録

The calculations of a C–H bond activation were carried out with a two-layer ONIOM (MO:MM) method using DREIDING for the low layer and density functional theory (DFT) at the B3LYP level for the high layer. One of the calculated elementary reactions was that from (C5Me5)Ru(μ-CH2=CH2)(μ-H)2Ru(C5Me5) (4) to (C5Me5)Ru(μ-CH=CH2)(H)(μ-H)2Ru(C5Me5) (5) (eq 2) and the other was that from (C5Me5)Ru(C2H5)(μ-CH2=CH2)(μ-H)Ru (C5Me5) (6) to (C5Me5)Ru(C2H5)(μ-CH=CH2)(H)(μ-H)Ru(C5Me5) (7) (eq 3). All the optimized geometries were consistent with the intermediates in keeping with the phenomenon of "bimetallic activation" reaction where the two metal centers work concertedly in a reaction. The activation free energies of eqs 2 and 3 were 18.8 and 6.9 kcal/mol, respectively. The calculations of two types of C–H bond activation pathways that respectively contain eqs 2 and 3 were carried out. These results suggested that the pathway containing eq 3 was suitable.

収録刊行物

参考文献 (17)*注記

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ