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The absorption spectra of hydroxyindoles are calculated by means of the PPP and INDO/S-CI methods. The results of the PPP calculations are analyzed in terms of molecular subunits using the parsorbital method, similarity measure and configuration analysis. These methods show that the electronic states of the hydroxyindoles are best described by fragmentation in indole + hydroxyl groups. On the basis of this fragmentation the bathochromic shift of the first absorption band of 5- and 6-hydroxyindole as compared to 4- and 7-hydroxyindole and indole itself can be explained by the contribution of the charge transfer configuration from the hydroxyl group to the locally excited indole state.

Theoretische Untersuchungen zum Absorptionsverhalten von Hydroxyindolen / Theoretical Studies about the Absorption Spectra of Hydroxyindoles