Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
σ Electronic Structures and Some Physicochemical Properties of Halogenated-conjugated Hydrocarbons
Keiji MorokumaKenichi FukuiTeijiro YonezawaHiroshi Kato
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1963 Volume 36 Issue 1 Pages 47-53


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.

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