Isolated molecule approach to the orbital study of chemical reactions. I. Bimolecular nucleophilic substitution.
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概要
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A method of analyzing chemical interactions between two systems is presented and applied to the bimolecular nucleophilic substitution of methylfluoride by fluoride ion. In order to get a clear insight into the mechanisms of chemical interactions, the interacting system has been represented by a combination of various electron configurations of the reactants involved. The matrix elements necessary for the configuration interaction have been obtained by transforming the MO's of the isolated reactants into a set of orthogonalized functions. The change in the energy and the redistribution of the electrons due to the interaction in the reaction have been calculated by the use of the <I>ab initio</I> (STO-3G) MO's and have been divided into the Coulomb, exchange, delocalization, and polarization interactions. A comparison of the results with the results of the SCF CI calculations of the composite system has shown the utility of the method in studying weak and moderately strong interactions between two systems.
- 公益社団法人 日本化学会の論文
著者
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Kosugi Nobuhiro
Faculty of Engineering, Kyoto University
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Fujimoto Hiroshi
Faculty of Engineering, Kyoto University
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