Abstract
The completely-optimized molecular geometries of the isomeric benzo-fluoranthenes (benzo(a)-, benzo(b)-, benzo(j)- and benzo(k)-fluoranthene) have been determined for the S 0 and S 1 electronic states by means of the Warshel—Karplus method. On the basis of the theoretical structures obtained, which were found to be coplanar in all cases, the electronic spectral behaviour in absorption and fluorescence has been calculated and compared with experimental data.
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