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

ABSTRACT: 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.

SUBMITTER: Andre-Barres C

PROVIDER: S-EPMC6644581 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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

André-Barrès Christiane C Carissan Yannick Y Tuccio Béatrice B

ACS omega 20170901 9

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 resu ...[more]

PMID: 31457804

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