Theoretical Studies of the β-Hydrogen Elimination from π-Allyl Palladium Complexes
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概要
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To analyze the mechanism of the β-hydrogen elimination process of η3-1,1-dimethylallylpalladium compounds, we assumed the plausible intermediates and transition states for composing the possible pathways. Their geometry optimization, and vibrational frequencies and energy calculations were carried out with density functional theory (DFT) at the B3LYP level. The most suitable pathway was that in which the allylic ligand transformed from η3- to η1-allyl form having agnostic interaction between β-hydrogen and palladium atoms, and succeeding elimination of β-hydrogen gave 2-methyl-1,3-butadiene moiety with low activation energy (9.76 kcal/mol).
- 日本コンピュータ化学会の論文
- 2009-12-25
著者
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Inoue Noriko
Department Of Cardiology Yokohama City University Hospital
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Oshima Masato
Department Of Applied Chemistry School Of Science And Engineering Waseda University
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Inoue Noriko
Department Of Nanochemistry Faculty Of Engineering Tokyo Polytechnic University
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