Estimation of the Structures and Electronic States of Radicals Using the INDO–SCF MO Method. I. Alkoxyl Radicals

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概要

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• The most energetically stable alkoxyl radicals take the following configuration: <I>r</I>(C–O)=1.36 Å, <I>r</I>(C–H)=1.12 Å, and ∠OCH=109°28′ for CH<SUB>3</SUB>O·, and <I>r</I>(C–O)=1.36 Å, <I>r</I>(C–C)=1.47 Å, and ∠OCC=108° for C<SUB>2</SUB>H<SUB>5</SUB>O·. The pseudo π orbital is observed in the C–O bond.

• 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 Industrial Chemistry, Faculty of Engineering, Kumamoto University

• Ohkubo Katsutoshi

  Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University

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