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. 2012 Dec 21;51(52):13097-100.
doi: 10.1002/anie.201208002. Epub 2012 Nov 26.

The triplet surface of the Zimmerman di-π-methane rearrangement of dibenzobarrelene

Ricardo A Matute  1 , Kendall N Houk
Affiliations

The triplet surface of the Zimmerman di-π-methane rearrangement of dibenzobarrelene

Ricardo A Matute et al. Angew Chem Int Ed Engl. .

Abstract

High-level calculations: the Zimmerman di-π-methane rearrangement of dibenzobarrelene occurs via a triplet state to form dibenzosemibullvalene, overcoming two barriers connecting two biradicals. The shape of the triplet potential-energy surface shows that the rearrangement involves two transition states. The first triplet diradical intermediate may bypass in the passive of the alkene triplet to the final intermediate.

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