Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups : VI. Modified Reaction Model for the Elimination Process of Nitrosation Reaction

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概要

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• The mechanisms of nitrosation of acetone through sodium enolate [CH_3COCH_2]^-Na^+ (1) or naked enolate [CH_3COCH_2]^- (2) with tert-butyl nitrite (CH_3)_3CONO (3) were studied using ab initio molecular orbital (MO) methods. When the modified complex model was used in the elimination process, our results demonstrated the predominant formation of E-1-hydroxy-imino-2-oxo-propane CH_3COCH=NOH (4E), in which a counter-cation of the base catalyst did not participate during the reaction. On the other hand, participation of the counter-cation during the reaction contributed to the formation of the Z-isomer of 4 (4Z).

• 公益社団法人日本薬学会の論文
• 2005-07-01

著者

• 池田 衡

  丸石製薬株式会社中央研究所

• Niiya T

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Yukawa M

  Fukuoka Univ. Fukuoka Jpn

• Yukawa Miho

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Niiya Tokihiro

  Faculty Of Pharmaceutical Sciences Fukuoka University

• IKEDA Hirohito

  Faculty of Pharmaceutical Sciences, Fukuoka University

• Ikeda Hirohito

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Yukawa Miho

  Faculty Of Pharmaceutical Fukuoka University

• Ikeda Hirohito

  Faculty Of Pharmaceutical Fukuoka University

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