Structures and energies of 10-azatriquinacene and its hydrogenation products: a computational study. Academic Article uri icon


  • 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.

published proceedings

  • J Org Chem

author list (cited authors)

  • Jiao, H., Halet, J. F., & Gladysz, J. A.

citation count

  • 12

complete list of authors

  • Jiao, H||Halet, JF||Gladysz, JA

publication date

  • June 2001