Electronic structure of 9-anthryl-oligothiophenes

In this paper we report on electronic and geometrical structures of ground and first excited states of 9-Anthryl-oligothiophenes. Geometrical parameters and potential energy curves were obtained from ab initio calculations. The Hartree-Fock theory using a 3-21G * basis set was employed to determine ground state conformations whereas CI-Singles methodology, with the same basis set, was used to obtain first excited state geometries. The effect of the anthracene end-substituent in the geometrical and spectroscopical properties of oligothiophenes is examined. A ZINDO/S analysis performed on the optimized structures for the ground and excited states is also reported.