An MO-Theoretical Treatment of the Cationic Ring-Opening Polymerisation. I. Ethylene Oxide
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概要
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The stereochemical course of the acid-catalyzed ring-opening polymerisation of ethylene oxide (e.o.) has been investigated on the basis of the CNDO/2 method. By the calculation of the total energy of the interacting system of e.o. and protonated e.o. the most favored reaction path is indicated. The activation energy is found to consist only of the desolvation process. The effect of the deformation of the molecular geometry upon the net charge, the total energy, and the shape of particular MO's is discussed. It is concluded that the ring strain does not influence the rate. By means of configuration analysis, the dominance of the HOMO–LUMO interaction in the later stage of the reaction has been established. The initiation and propagation reactions follow the same reaction mechanism.
- 公益社団法人 日本化学会の論文
著者
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Fukui Kenichi
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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Kato Hiroshi
College of General Education, Nagoya University
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Frenking Gernot
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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