CORRELATION BETWEEN THE REDOX POTENTIALS OF 9-SUBSTITUTED ANTHRACENESAND THE RESULTS OF PM3 CALCULATION

The formal redox potentials of 9-substituted anthracenes (9XA) were me asured by means of a fast scan cyclic voltammetry (FSCV) with a microe lectrode. Because the FSCV depresses the influence of subsequent fast reactions, the redox potentials could be measured for a series of subs tituents in both the oxidation and the reduction processes. The correl ation of the redox potentials with the results of molecular orbital ca lculations were demonstrated, in particular with the PM3 method. The p lots of the redox potential versus the energy difference between the r edox states gave better correlation than those versus the energy level s of the HOMO and LUMO.