σ Electronic Structures and Some Physicochemical Properties of Halogenated-conjugated Hydrocarbons
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概要
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The simple LCAO MO method previously developed by the present authors has been adopted to the calculation of the σ electronic structures—σ molecular orbitals, their energies, separate and total σ electron densities, etc.— of conjugated halides. The general results of the computation—the so-called inductive effects along σ bonds, the unoccupied levels with the very low energy which is characteristic to halides, and so forth—have been described. Sigma dipole moments and the coupling constants in PQR have been calculated with the σ electron densities obtained and discussed in comparison with the experimental values.
- 社団法人 日本化学会の論文
著者
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Kato Hiroshi
Faculty Of Engineering Tokyo Metropolitan University
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Morokuma Keiji
Faculty of Engineering Kyoto University
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Morokuma K.
Faculty of Engineering Kyoto University
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Fukui Kenichi
Faculty of Engineeering Kyoto University
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Yonezawa Teijiro
Faculty of Engineeering Kyoto University
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