An MO-theoretical Interpretation of the Origin of the Orienting Effect in Aliphatic Systems
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概要
- 論文の詳細を見る
The importance of the charge-transfer interaction from the highest occupied (HO) molecular orbital (MO) of a donor to the lowest unoccupied (LU) MO of an acceptor molecule has been stressed on the basis of the numerical results of the calculation on a model of the S<SUB>N</SUB>2 reaction of methyl chloride. The effect of a counter ion on the frontier orbitals has been discussed. For the E2 reaction of ethyl chloride, it has been discussed how the orienting effect of the leaving nucleophile is transmitted to the <I>trans</I>-β-hydrogen by means of the frontier electron density. The influence of the rotation about the C<SUB>α</SUB>–C<SUB>β</SUB> bond upon the reactivity of β-hydrogen has also been 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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