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MO Study on the photochemical isomerization of isoxazole

✍ Scribed by H. Tanaka; T. Matsushita; Y. Osamura; K. Nishimoto

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
250 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The reaction mechanism of photoisomerization of isoxazoles to oxazoles through azirine intermediates is investigated theoretically by means of ab initio MO CI calculations. Azirine intermediates in S~1~ state [(n β†’*) state of the carbonyl chromophore] cause the Cο£ΏN bond rupture of azirine ring and transform to isoxazoles via intersystem crossing to T~1~ state. On the other hand, azirine intermediates in S~2~ state [(n β†’*) state of the ketimine chromophore] lead to the Cο£ΏC bond rupture of azirine ring and convert to oxazoles via intersystem crossing to T~1~ state.

πŸ“œ SIMILAR VOLUMES

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## Abstract Ring opening with molybdenum hexacarbonyl of functionalized isoxazoles is a valuable synthetic process. Tetrazolopyridine **4** and pyrazolopyridine **9** were obtained from isoxazolopyridines **3** and **6**, respectively, whereas the isoxazole **14** gave ketone **16** through the int