Electronic structure and property studies of the first crowned [60] fulleropyrrolidine

The computations of the electronic structures and properties of a novel cro wned [60] fulleropyrrolidine (CFP) were performed by means of AM1 methods. It has been indicated that CFP has four isomers in which the dihedral angle between phenyl group and pyrrolidine ring is around +/- 90 degrees. The st udy of electronic structures showed that the energy levels of frontier orbi tals are determined mainly by Cao Coo acted as an electronic acceptor, wher eas crown ether acted as an electronic donor, which implies that there exis ts intramolecular charge transfer effect in this molecule. The study of non linear optical properties implied that the hyperpolarizability of CFP can m atch that of p-nitroaniline. In the meantime, the hyperpolarizability prope rties of CFP could be influenced by the orientation of crown ether moiety.