Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups. V. Nitrosation Mechanism of Acetone with syn-Form of Methyl Nitrite

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概要

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• The mechanisms of nitrosation of acetone through sodium enolate [CH_3CO^1CH_2]^-Na^+ (1) or naked enolate [CH_3CO^1CH_2] (2) with methyl nitrite CH_30^3N0^2 (3), and the reactivity of the syn-form of 3 (syn-3) during the C-N bond formation process were investigated using ab initio molecular orbital (MO) methods. Our results have demonstrated the predominant formation of E-1-hydroxyimino-2-oxo-propane CH_3COCH=NOH (4E) when the complex [CH_3CO^1CH_2NO^2(O^3CH_3)]Na^+ was produced kinetically via a metal-chelated pericyclic transition state (TS_CHELATED), in which the O^3 atom of syn-3 was coordinated to the Na^+ atom of 1.

• 公益社団法人日本薬学会の論文
• 2002-11-01

著者

• 池田 衡

  丸石製薬株式会社中央研究所

• 後藤 義久

  Faculty of Pharmaceutical Sciences Kanazawa University

• Niiya T

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Yukawa M

  Fukuoka Univ. Fukuoka Jpn

• Yukawa Miho

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Goto Yoshinobu

  Faculty Of Pharmaceutical Sciences Fukuoka University

• Goto Yoshinobu

  Department Of Clinical Neurophysiology Graduate School Of Medical Sciences Neurological Institute Fa

• 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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