title: The three corrugated surfaces of 1,4-divinyltetramethylene diradical intermediates and their connections to 1,2-divinylcyclobutane, 4-vinylcyclohexene, 1,5-cyclooctadiene, and two butadienes.
abstract: The three potential energy surfaces of the trans-trans, cis-trans, and cis-cis divinyltetramethylene diradicals have been located with DFT calculations at the BPW91/6-311+G levels. The three surfaces account well for the experimental results reported for the thermolysis of optically active trans-1,2-divinylcyclobutane and optically active and deuterated 4-vinylcyclohexene. The surfaces account also for the outcome of the dimerization of butadiene and the thermolysis of cis,cis-1,5-cyclooctadiene. The three diradical intermediates are connected to the cyclization and dissociation products through conformations that are explored fully here.
authors.affiliation: Dipartimento di Chimica Organica, Università degli Studi di Pavia, Viale Taramelli 10, 27100 Pavia, Italy. pierluigi.caramella@unipv.it
authors.forename: Pierluigi
authors.initials: P
authors.lastname: Caramella
authors.forename: Paolo
authors.initials: P
authors.lastname: Quadrelli
authors.forename: Lucio
authors.initials: L
authors.lastname: Toma
authors.forename: Silvano
authors.initials: S
authors.lastname: Romano
authors.forename: Kelli S
authors.initials: KS
authors.lastname: Khuong
authors.forename: Brian
authors.initials: B
authors.lastname: Northrop
authors.forename: K N
authors.initials: KN
authors.lastname: Houk