title: Theory of substituent effects on the regioselectivity of di-π-methane rearrangements of dibenzobarrelenes.
abstract: The regioselectivities of the di-π-methane rearrangements of unsymmetrically substituted dibenzobarrelenes have been explored with DFT (UM06-2X). Regioselectivity depends on the intramolecular hydrogen bonding and originates from specific stabilization of the triplet biradical intermediates.
authors.affiliation: Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States.
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Matute
authors.forename: Miguel A
authors.initials: MA
authors.lastname: Garcia-Garibay
authors.forename: K N
authors.initials: KN
authors.lastname: Houk