Abstract
The electronic spectrum of aceanthrylene (AA) is examined experimentally and theoretically by use of simple perturbational molecular orbital theory and by use of a semiempirical PPP SCF CI calculation. The long-wavelength transition near 540 nm is assigned to a new state characteristic of a 4N annulene perimeter called a S transition that is not present in the precursor analogue anthracene. Stretched polyethylene sheet spectra are used to verify the calculated polarization assignments. The excited states contain extensive configuration interaction. The lowest triplet state is characterized by MNDO calculation and its electron density is used partially to explain the triplet-state photodimerization of AA. The emission behavior of 2-methylaceanthrylene is characterized by a weak fluorescence near 460 nm. This is an upper excited state emission or anomalous fluorescence.
Published Version
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