Density Functional Theory Study on $\beta$-Hydride Elimination as Thermal Decomposition Process of Diethylzinc
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概要
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The $\beta$-hydride elimination of diethylzinc (DEZn) is investigated as a decomposition process of DEZn from the viewpoint of quantum chemistry. There are two steps in the $\beta$-hydride elimination of DEZn, as we determined from experimental results. Transition states are fully optimized at each $\beta$-hydride elimination step, and the energies of these transition states are about 45 kcal/mol higher than their reactants. The products of the two $\beta$-hydride elimination steps have higher energies of about 20 kcal/mol than their reactants. These energy profiles agree well with our experimental results indicating that DEZn is decomposed by the two $\beta$-hydride elimination steps at 300 and 650 °C and that such decomposition requires thermal energy for the reactions to proceed. On the other hand, about 55 kcal/mol is required to eliminate an ethyl radical from DEZn. Therefore, the main decomposition process of DEZn is $\beta$-hydride elimination.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2008-02-25
著者
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Fujita Shizuo
International Innovation Center Kyoto University
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Maejima Keigou
Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan
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Kawabata Hiroshi
Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan
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Fujita Shizuo
International Innovation Center, Kyoto University, Kyoto 615-8520, Japan
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