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Wedler, Henry B.; Pemberton, Ryan P.; Lounnas, Valère; Vriend, Gert; Tantillo, Dean J.; Wang, Selina C.
Journal of molecular modeling, 05/2015, Letnik: 21, Številka: 5Journal Article
Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined. Graphical Abstract The results of density functional calculations on the mechanism of a rearrangement of a sterol proposed to occur during olive oil heating are described. These results indicate that this rearrangement can indeed occur at a fast rate under refining conditions, but will not occur at an appreciable rate under conditions for producing extra virgin olive oil.
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