Abstract
The electronic state properties of the nonbenzenoid hydrocarbons fulvalene, heptatriafulvalene, dimethylenebenzocyclobutene, [5]radialene, 8-vinylheptafulvene, 1,2-benzofulvene and 2,3-benzofulvene have been studied by means of MIM and PPP-configuration analyses. The resonance integrals evaluated by Kon’s equation are satisfactory for the MIM method but not for PPP. On the whole the general spectral trend is fairly predicted by both approximations, the wavefunction composition being in line with the first electronic transitions. The lower energy electronic transitions are found to be a mixture of locally excited and charge transfer states while those computed at higher energy have prevailing charge transfer character.
Published Version
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