An MO study of the reaction mechanism of photoisomerization from isoxazole via azirine intermediate to oxazole.

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概要

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• The reaction mechanism of photoisomerization of isoxazoles and the wavelength dependent photochemistry of azirine intermediates which are the photoisomerization reaction intermediates are investigated theoretically by means of <I>ab initio</I> MO-CI calculation. The present calculation shows that the lowest excited singlet state, S<SUB>1</SUB>, of azirine intermediate is an (n→π<SUP>*</SUP>) state localized at the carbonyl chromophore, while the S<SUB>2</SUB> state is assigned to be an (n→π<SUP>*</SUP>) state localized at the ketimine chromophore. Intersystem crossing from S<SUB>1</SUB> to T<SUB>1</SUB> states of azirine intermediate causes the N-C bond rupture of azirine ring and leads to isoxazole. On the other hand, azirine intermediate in the S<SUB>2</SUB> state proceeds to the C-C bond break of azirine ring and converts to oxazole <I>via</I> intersystem crossing to the T<SUB>1</SUB> state.

• 公益社団法人 日本化学会の論文

著者

• Matsushita Toshio

  Department Of Chemistry Graduate School Of Science Osaka City University

• Osamura Yoshihiro

  Department Of Chemistry Faculty Of Science Rikkyo University

• Nishimoto Kichisuke

  Department of Chemistry Faculty of Science Osaka City University

• MATSUSHITA Toshio

  Department of Chemistry, Faculty of Science, Osaka City University

• Tanaka Hidetsugu

  Department of Chemistry, Faculty of Science, Osaka City University

• Tanaka Hidetsugu

  Department of Chemistry, Faculty of Engineering Science, Osaka University

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