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The Electronic Structure of Azuleno[1,2,3-cd]phenalene and Azuleno[5,6,7-cd]phenalene, a Comparison

✍ Scribed by Rolf Gleiter; Jens Spanget-Larsen; Erik W. Thulstrup; Ichiro Murata; Kazuhiro Nakasuji; Christian Jutz

Publisher: John Wiley and Sons
Year: 1976
Tongue: German
Weight: 544 KB
Volume: 59
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19760590507

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✦ Synopsis

The photoelectron (PE.) spectra of azulcno[l, 2, 3-cdjphenalene (1) and azuleno- [5,6,7-~d]phcnalcne (2) have bccn recorded. The first five bands of both compounds could be assigned to transitions corresponding t o removal of electrons from 4az, 6b1, 5b1, 3az and 4bl orbitals. This assignment is based mainly on a comparison between the observed ionization potentials and orbital ciiergies calculated in a HMO and a PPP model.

The UV./VIS. polarized absorption spectrum of 1 in the region 10000-45000 em-1 has been measurcd by means of the stretched film technique. The measurements were performed in p d ycthylcne sheets at 77°K. Several bands could be assigned to x* c TZ transitions calculated by a PPP-CI method.

X comparison between the electronic structures of 1 and 2 is made by means of a simple HMO diagram. Azuleno[l,2,phenalene (1) and azuleno[5,6,7-~d]phenalene (2) offer interesting opportunities for the application of perturbation theoretical arguments [l] in deriving their electronic structures from fragments. Two possibilities for 1 and

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