Estimation of Structures and Electronic States of Radicals Using INDO-SCFMO Method. II. Alkylperoxyl Radicals

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概要

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• The energetically most stable CH<SUB>3</SUB>OO and CH<SUB>3</SUB>CH<SUB>2</SUB>OO radicals have been found to have the following geometric values: <I>r</I>(O<SUB>α</SUB>–O<SUB>β</SUB>)=1.12 Å, <I>r</I>(O<SUB>α</SUB>–C)=1.38 Å for the former and 1.39 Å for the latter, ∠CO<SUB>α</SUB>O<SUB>β</SUB>=112° for the former and 115° for the latter, and <I>r</I>(C–C)=1.47 Å for the latter.

• 公益社団法人 日本化学会の論文

著者

• OHKUBO Katsutoshi

  Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University

• Kitagawa Futoshi

  Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University

• Kitagawa Futoshi

  Department of Industrial Chemistry, Faculty of Engineering, Kumamoto University

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