title: Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene.
abstract: α-Ocimene, β-ocimenes and alloocimenes are isomeric monoterpenes occurring naturally as oils within several plants and fruits. These thermally unstable compounds are employed in the pharmaceutical and fine-chemicals industries due to their natural plant defense properties and pleasant odors. In this work, and in the context of a recent revival in attention on the subject, we provide new theoretical insights concerning the nature of the electronic reorganization driving the decomposition of cis-β-ocimene to alloocimene. Our findings support the experimental proposal of a rearrangement via a six-membered cyclic transition state in a one-step concerted and highly synchronic process.
authors.affiliation: Departamento de Ciencias Químicas, Universidad Andres Bello, Avenida Republica 275, 8370146, Santiago, Chile, echamorro@unab.cl.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Chamorro
authors.forename: Pablo
authors.initials: P
authors.lastname: Ruiz
authors.forename: Jairo
authors.initials: J
authors.lastname: Quijano
authors.forename: Diana
authors.initials: D
authors.lastname: Luna
authors.forename: Laura
authors.initials: L
authors.lastname: Restrepo
authors.forename: Sandra
authors.initials: S
authors.lastname: Zuluaga
authors.forename: Mario
authors.initials: M
authors.lastname: Duque-Noreña
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