Self-consistent Field Molecular Orbital Treatment of Benzenium Ion for a Simplified Model of Hyperconjugation
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概要
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Semi-empirical SCF LCAO MO calculations of benzenium ion was undertaken for the model of localization as well as hyperconjugation of the H<SUB>2</SUB>–C bond constructed at the position of proton attack. A simplified model of hyperconjugation in the semi-empirical SCF MO method was extended. Calculated results for the hyperconjugation model agreed satisfactorily with the experimental electronic spectra.<BR>Superiority of the SCF MO method to the Hückel MO or ASMO method was indicated in connection with the ordinarily accepted spectral shift through hyperconjugation. Further, some modifications were tried, for the bond localization model, which would have to be taken in the Hückel MO as well as ASMO calculations.<BR>The proton magnetic resonance signals due to methyl substituents in the carbonium ions of methylbenzenes were discussed from charge densities of benzenium ion.
- 社団法人 日本化学会の論文
著者
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MORITA T.
Department of Otolaryngology, Shizuoka General Hospital
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Morita Toshifumi
Department of Chemistry Tokyo Metropolitan University
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