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- W1963513960 abstract "The insertion of ethylene into a Y−H bond of the tetranuclear yttrium polyhydride complex (η5-C5H4SiH3)4Y4H8, a model of (η5-C5Me4SiMe3)4Y4H8, which possesses one μ4-H, one μ3-H, and six μ2-H atoms, was computationally investigated by the method of two-layer ONIOM (B3LYP:HF). It was found that the enthalpy barrier for the μ3-H migratory insertion (15.3 kcal/mol) is higher than that for μ2-H migratory insertion (10.9 kcal/mol). Both μ2-H and μ3-H migratory insertion reactions lead to a structurally and hence energetically identical insertion product, in which the resulting ethyl group adopts a μ2-bridging structure. These results suggest that the μ2-H migratory insertion reaction pathway is kinetically preferable." @default.
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- W1963513960 date "2007-04-25" @default.
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- W1963513960 title "Computational Study of Ethylene Insertion into the Metal−Hydrogen Bond of the Tetranuclear Yttrium Polyhydrido Complex [(η<sup>5</sup>-C<sub>5</sub>Me<sub>4</sub>SiMe<sub>3</sub>)YH<sub>2</sub>]<sub>4</sub>" @default.
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- W1963513960 doi "https://doi.org/10.1021/om061111v" @default.
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