An MO-simulation of Elementary Reactions in Hydrocarbon Oxidation. I. A Bimolecular Coupling Reaction of the Methyl Radical and Molecular Oxygen

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概要

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• An MO-simulation of the geometrical change in the bimolecular methane oxidation, CH<SUB>3</SUB>+O<SUB>2</SUB>→CH<SUB>3</SUB>O<SUB>2</SUB>, was performed using the CNDO/2 approximation. The geometry of CH<SUB>3</SUB>O<SUB>2</SUB> was predicted to take <I>r</I><SUB>OO</SUB>=1.19 Å and ∠COO=111° with fixed distances of <I>r</I><SUB>CO</SUB>=1.44 Å and <I>r</I><SUB>CH</SUB>=1.09 Å. The coupling reaction proceeds smoothly, without any appreciable activation energy, with the geometric transformation of the momentarily-living CH<SUB>3</SUB>­-­-O<SUB>2</SUB>, with <I>r</I><SUB>CO</SUB>=2.36∼1.44 Å, <I>r</I><SUB>OO</SUB>=1.132∼1.19 Å, and ∠COO=90∼111°. The magnitude of the electron migration between CH<SUB>3</SUB> and O<SUB>2</SUB> throughout the reaction was estimated.

• 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

• Kitagawa Futoshi

  Department of Synthetic Chemistry, Kumamoto University

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