Structures and energies of 10-azatriquinacene and its hydrogenation products: a computational study.
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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.