AM1 study of a novel crowned [60]fulleropyrrolidine

The computations of the electronic structures and properties of a novel cro wned [60]fulleropyrrolidine (CFP) were performed by means of AMI methods. I t has been indicated that CFP has four isomers. The study of electronic str uctures showed that the energy levers of frontier orbitals are determined m ainly by C-60. C-60 acted as an electronic acceptor, whereas crown ether ac ted as an electronic donor, which implies there exists intramolecular charg e transfer effect in this molecule. The study of non-linear optical propert ies implied the hyperpolarizability of CFP can match that of p-nitroaniline .