ELECTRONIC-STRUCTURE OF PUSH-PULL MOLECULES BASED ON THIOPHENE OLIGOMERS

Thiophene oligomers (alpha-alpha' linkages) have been intensively stud ied in the past few years. In particular, sexithiophenes have been syn thesized with a high degree of purity and good crystallinity, allowing the fabrication of reliable field effect transistors. When donor-acce ptor terminal groups are attached to thiophene oligomers, ail anomalou s behavior of the fluorescence as a function of the number of rings is reported. There are experimental evidences of charge transfer suppres sion for oligomers containing more than four rings. In this work, we h ave investigated the electronic structure of these systems. Geometrica l optimizations and spectroscopic features of both ground and excited states were obtained through the use of sophisticated semiempirical me thods. Our results have shown that charge transfer suppression can be explained in terms of the evolution of the electronic spectrum.