Theoretical study of the semiconductivity of some C60 Diels-Alder adducts.

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 C-60 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 C-60. 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 C-60 with substituted antracene. We suggest that the C-60-2,3,6,7-tetraaminantracene adduct could be a possible semiconductor in solid state.