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Computational Exploration of the Thermal Rearrangement of Basketene: One Forbidden versus Two Allowed Pericyclic Reactions. | LitMetric
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Computational Exploration of the Thermal Rearrangement of Basketene: One Forbidden versus Two Allowed Pericyclic Reactions.

Xiaolin Yue Qingyang Zhou K N Houk

J Org Chem

Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States.

Published: October 2023

The thermal rearrangement of basketene to Nenitzescu's hydrocarbon has been explored using density functional theory (M06-2X and ωB97X-D) and DLPNO-CCSD(T) quantum mechanics. Both the sequential thermally allowed retro Diels-Alder followed by Cope rearrangement and the thermally forbidden retro-[2 + 2] cycloaddition were studied. The controlling role of orbital symmetry rather than reaction thermodynamics is demonstrated.

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http://dx.doi.org/10.1021/acs.joc.3c00993DOI Listing

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