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- W2005235289 abstract "An MNDO study was made of the gas-phase thermal isomerization of isoxazole to explore theoretically the proposed reaction mechanism. The results showed that isoxazole isomerizes through an azirine, as an intermediate, to oxazole via a nitrile ylide or to ketenimine, with similar activation energies, and that the first step is rate limiting, in agreement with the experimental results. These results also show that isomerization to a nitrile is possible, but in this case the energy barrier is grater than the corresponding isomerization to oxazole. The MNDO study also supports a concerted process for the rate-limiting step, as reported earlier on the basis of experimental studies." @default.
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- W2005235289 date "1990-09-01" @default.
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- W2005235289 title "Theoretical study of the gas-phase thermal isomerization of isoxazoles. Part I. Isoxazole" @default.
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- W2005235289 doi "https://doi.org/10.1002/poc.610030910" @default.
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