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

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

• Gladysz, John

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

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Organic Chemistry  Journal

keywords

• 0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

PubMed Central ID

• 11375013

Digital Object Identifier (DOI)

• 10.1021/jo001800v

start page

• 3902

end page

• 3905

volume

• 66

issue

• 11

URL

• http://dx.doi.org/10.1021/jo001800v