title: Structures and energies of 10-azatriquinacene and its hydrogenation products: a computational study.
abstract: Enthalpies of formation and hydrogenation, vertical ionization potentials, and proton affinities of 10-azatriquinacene and its hydrogenation products have been computed at the B3LYP/6-311+G level of density functional theory. Like the parent triquinacene, 10-azatriquinacene is not homoaromatic on the basis of the energetic, geometric, and magnetic criteria. The hyperfine coupling constants of the nitrogen-centered cation radicals are also calculated.
authors.affiliation: Laboratoire de Chimie du Solide et Inorganique Moléculaire, UMR 6511 CNRS, Université de Rennes 1, Institut de Chimie de Rennes, F-35042 Rennes Cedex, France. haijun@organik.uni-erlangen.de
authors.forename: H
authors.initials: H
authors.lastname: Jiao
authors.forename: J F
authors.initials: JF
authors.lastname: Halet
authors.forename: J A
authors.initials: JA
authors.lastname: Gladysz