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Structures and energies of 10-azatriquinacene and its hydrogenation products: a computational study
H Jiao1, J F Halet, J A Gladysz
1Laboratoire 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
The Journal of Organic Chemistry
|May 26, 2001
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.