Molecular Orbital Study of the Reactivity of Active Alkyl Groups of Pyridine and Pyrimidine Derivatives

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概要

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• The experimental data on the relative reactivity of active methyl groups in a given molecule for various pyridines, pyrimidines, and their N-oxide and oxo derivatives were compared with the charge transfer ability (CTA) values calculated by the CNDO/2 method. The reactivity of active methyl groups of these compounds was examined in nitrosation and deuterium exchange reactions, and the CTA values were calculated in the deprotonation step of these reactions. The calculated values were in good accord with the experimental results. In particular, the experimental values for the N-oxides could be well interpreted in terms of the CTA values only when the calculations were performed in the conformation in which a 1 : 1 complex of sodium ion with the N-oxides was formed.

• 公益社団法人日本薬学会の論文
• 1982-04-25

著者

• 後藤 良宣

  福岡大学薬学部

• 坂本 尚夫

  Pharmaceutical Institute, Tohoku University

• 山中 宏

  Pharmaceutical Institute, Tohoku University

• 新矢 時寛

  Faculty of Pharmaceutical Sciences, Fukuoka University

• 後藤 良宣

  Faculty of Pharmaceutical Sciences, Fukuoka University

• 新矢 時寛

  福岡大学薬学部

• 吉澤 博

  Pharmaceutical Institute, Tohoku University

• 窪田 種一

  Gifu Pharmaceutical University

• 本庄 紀子

  Faculty of Pharmaceutical Sciences, Fukuoka University

• 新矢 時寛

  福岡大・薬

• 後藤 良宣

  Faculty Of Pharmaceutical Sciences Fukuoka University

• 坂本 尚夫

  Pharmaceutical Institute Tohoku University

• 吉澤 博

  Pharmaceutical Institute Tohoku University

• 本庄 紀子

  Faculty Of Pharmaceutical Sciences Fukuoka University

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