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À propos de : Structures and Energies of 10-Azatriquinacene and ItsHydrogenation Products: A Computational Study        

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  • Structures and Energies of 10-Azatriquinacene and ItsHydrogenation Products: A Computational Study
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  • Enthalpies of formation and hydrogenation, vertical ionization potentials, and proton affinities of10-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 nothomoaromatic on the basis of the energetic, geometric, and magnetic criteria. The hyperfine couplingconstants of the nitrogen-centered cation radicals are also calculated.
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