title: The triplet surface of the Zimmerman di-π-methane rearrangement of dibenzobarrelene.
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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, 90095, USA.
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Matute
authors.forename: Kendall N
authors.initials: KN
authors.lastname: Houk