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Electronic Absorption Spectra of Planar, Conjugated Biradicals in the Lowest Triplet State

✍ Scribed by Markus Gisin; Jakob Wirz

Publisher
John Wiley and Sons
Year
1983
Tongue
German
Weight
717 KB
Volume
66
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

The semiempirical PPP‐SCF‐SCI method has been adapted to even‐electron, open‐shell π‐systems by performing the SCF calculation on the lowest triplet configuration and choosing a limited set of single electronic excitations from the latter for configuration interaction. The basic approximations and parameters of the standard PPP model were retained. The results were compared with experimental triplet‐triplet absorption spectra of aromatic hydrocarbons and with more elaborate calculations available for selected systems. The reliability of the model was found to be comparable to its well‐known performance in predicting the absorption spectra of closed‐shell π‐systems and of conjugated radicals. Triplet‐state absorption spectra for various planar, conjugated biradicals were calculated and, where possible, compared with experimental data.

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