Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by γ-Irradiation

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概要

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• The electronic absorption spectrum for the cyclohexadienyl radical produced upon γ-irradiation of pure benzene and benzene-alcohol solutions both at 77°K was investigated. In addition to the absorption band at 3.9 eV, a weak band with a prominent vibrational structure was observed at 2.2 eV. An SCF-CI molecular orbital calculation was carried out for the radical taking into account explicitly the hyper conjugation effect of methylene group. The theory predicts the two observed bands with satisfactory accuracy. The calculated spin densities are also in good agreement with the existing ESR data of the radical. Vibrational analysis was carried out for the band system at about 2 eV as well as for the corresponding bands of isotopically mixed radicals, C<SUB>6</SUB>H<SUB>6</SUB>D, C<SUB>6</SUB>D<SUB>6</SUB>H, and C<SUB>6</SUB>D<SUB>7</SUB>. Parallel calculations for hydronaphthyl radicals are also in harmony with the available experimental data of optical and ESR measurements.

• 公益社団法人 日本化学会の論文

著者

• Hanazaki Ichiro

  The Institute for Solid State Physics The University of Tokyo

• Shida Tadamasa

  The Institute of Physical and Chemical Research

関連論文

• The Electronic Structure of the t-Butyl Cation
• Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by γ-Irradiation
• Optical and ESR Studies on Triphenylimidazolyl Radicals Produced by Photolysis and Radiolysis at Low Temperature
• Electronic Structures of Tris(2,2′-bipyridyl) Complexes of Transition Metals in Lower Oxidation States

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