Author/Authors :
Quo، نويسنده , , Z. and Yan، نويسنده , , J. and Li، نويسنده , , Y. and Ge، نويسنده , , Z. and Zhu، نويسنده , , D.، نويسنده ,
Abstract :
The computations of the electronic structures and properties of a novel crowned [60]fulleropyrrolidine (CFP) were performed by means of AM1 methods. It has been indicated that CFP has four isomers. The study of electronic structures showed that the energy levers of frontier orbitals are determined mainly by C60. C60 acted as an electronic acceptor, whereas crown ether acted as an electronic donor, which implies there exists intramolecular charge transfer effect in this molecule. The study of non-linear optical properties implied the hyperpolarizability of CFP can match that of p-nitroaniline.
