An MO-theoretical Study of the Nucleophilic Bimolecular Ring-opening of Ethylene Oxide
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概要
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The results of an approximate molecular orbital (MO) calculation of the interaction energy of the ring-opening of ethylene oxide by a hydride ion are presented. The method of calculation is based upon the isolated-molecule approximation. The interaction energy was divided into the Coulomb, exchange, delocalization, and polarization interaction terms, and the changes in these four terms with the progress of the reaction were investigated. The wave function of the combined system of ethylene oxide and a hydride ion was obtained by the configuration interaction (CI) procedure. The changes in the electron populations of ethylene oxide and the hydride ion were calculated from the ground-state CI wave function. Among the unoccupied MO's of ethylene oxide, two low-lying unoccupied MO's were shown to be of special importance in the electron transfer from the attacking anion to ethylene oxide. The effect of the deformation of the molecular shape upon the interaction energy and the intermolecular bond formation is also discussed.
- 公益社団法人 日本化学会の論文
著者
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Fukui Kenichi
Faculty of Engineeering Kyoto University
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Fujimoto Hiroshi
Faculty of Engineering, Kyoto University
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Yamabe Shinichi
Faculty of Engineering, Kyoto University
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Katata Motohiro
Faculty of Engineering, Kyoto University
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