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MO Study on the photochemical isomerization of isoxazole (1980)

Tanaka, H. ; Matsushita, T. ; Osamura, Y. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 463-468

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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 S1 state [(n →*) state of the carbonyl chromophore] cause the C—N bond rupture of azirine ring and transform to isoxazoles via intersystem crossing to T1 state. On the other hand, azirine intermediates in S2 state [(n →*) state of the ketimine chromophore] lead to the C—C bond rupture of azirine ring and convert to oxazoles via intersystem crossing to T1 state.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180216

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