A Theoretical Study of the Catalytic Activity of Group I Metal Salts in the Homogeneous Liquid-Phase Oxidation

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概要

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• A theoretical consideration of the catalytic activity of group I metal salts, especially of lithium ones, for the homogeneous liquid-phase oxidation of hydrocarbons was developed by extended Hückel molecular orbital calculations, with particular reference to the interaction between the salts and molecular oxygen. We made several findings. First, a marked activity of lithium salt-catalysts was reflected by a remarkable "electron-partial occupation" of the lithium cation in their salts. Second, a strong interaction of the lithium catalyst with O<SUB>2</SUB> occurred at the angle of 15° to the direction of the 1π<I><SUB>g</SUB></I>-orbital expansions of O<SUB>2</SUB>. Third, the lithium catalyst participated strongly in the activation of O<SUB>2</SUB> at the distance of 2 Å–3 Å, increasing the electron-population of one oxygen atom located farther from the lithium cation. Finally, the contribution of the "activated" oxygen molecule to the initiation of the oxidation of hydrocarbons was discussed.

• 公益社団法人 日本化学会の論文

著者

• Ohkubo Katsutoshi

  Faculty of Engineering, Kumamoto University

• Okada Masahide

  Faculty of Engineering, Kumamoto University

• Shimada Hidetoshi

  Faculty of Engineering, Kumamoto University

• Shiotani Yasuhiro

  Faculty of Engineering, Kumamoto University

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• A Theoretical Study of the Electronic Structures of Several Methyl Compounds of Group I, II, and III Elements
• A Study of the Decomposition Reaction of Cumene Hydroperoxide in the Presence of Triphenylsulfonium Chloride
• A Theoretical Study of the Possible Interaction between Sulfonium Salts and Molecular Oxygen

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