Theoretical Studies of Autoxidation of 2‑Alkylidene-1,3- cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue ACS Omega Année : 2017

Theoretical Studies of Autoxidation of 2‑Alkylidene-1,3- cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides

Résumé

Mechanism of the addition of molecular oxygen on the dienolic form of the 2-alkylidene-1,3-cyclohexadione was investigated by quantum chemical calculations using the approximate projection method developed by Yamaguchi. The complete reaction pathway of the formation of the endoperoxide is described. The crossing between triplet and singlet potential energy surfaces has been located. A multireference complete active space self-consistent field calculation has been performed to strengthen the results.
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hal-01587193 , version 1 (13-09-2017)

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Christiane André-Barrès, Yannick Carissan, Beátrice Tuccio. Theoretical Studies of Autoxidation of 2‑Alkylidene-1,3- cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides. ACS Omega, 2017, 2 (9), pp.5357-5363. ⟨10.1021/acsomega.7b00989⟩. ⟨hal-01587193⟩

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