Bimetallic Activation in the Reaction of Dinuclear Ruthenium Complexes with Ethylene
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概要
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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.
著者
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Oshima Masato
Department Of Applied Chemistry School Of Science And Engineering Waseda University
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Ito Masaharu
Department Of Anesthesia Ehime Rousai Hospital
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Suzuki Hiroharu
Department of Applied Chemistry and Department of Synthetic Chemistry, Faculty of Engineering, Nagoya University
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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
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OSHIMA Masato
Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
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SUZUKI Shin-ya
Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
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MATSUMURA Kazuhide
Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
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ITO Masaharu
Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University 1583 Iiyama, Atsugi, Kanagawa 243-0297, Japan
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