Estudio teorico de la semiconductividad de algunos aductos Diels-Alder del C₆₀

With the aim of explaining the donor-acceptor and the solid-state semiconductor properties displayed by the Diels-Alder adduct of the 4,5-dimethoxy-o-quinodimethane with C₆₀ we carried out a semiempirical PM3 study of this system. The results show a lower energy gap between the HOMO and the LUMO than the one in C₆₀. A different model for the solid-state interaction of these molecules is proposed. These results are employed to analyze the possible semiconductor properties of several Diels-Alder adducts of the C₆₀ with substituted antracene. We suggest that the C₆₀-2,3,6,7-tetraaminantracene adduct could be a possible semiconductor in solid state.