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

作　　者：郭志新 严继民 李玉良 朱道本 

出　　处：《Science China Chemistry》1999年第1期27-33,共7页中国科学（化学英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 29671030)

摘　　要：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 in which the dihedral angle between phenyl group and pyrrolidine ring is around ± 90°. The study of electronic structures showed that the energy levels of frontier orbitals are determined mainly by C60. C60 acted as an electronic acceptor, whereas crown ether acted as an electronic donor, which implies that there exists intramolecular charge transfer effect in this molecule. The study of nonlinear optical properties implied that the hyperpolaritability of CFP can match that ofρ-ni-troaniline. In the meantime, the hyperpolariubility properties of CFP could be influenced by the orientation of crown ether moiety.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 in which the dihedral angle between phenyl group and pyrrolidine ring is around ±90°. The study of electronic structures showed that the energy levels of frontier orbitals are determined mainly by C₆₀. C₆₀ acted as an electronic acceptor, whereas crown ether acted as an electronic donor, which implies that there exists intramolecular charge transfer effect in this molecule. The study of nonlinear optical properties implied that the hyperpolarizability of CFP can match that of p-nitroaniline. In the meantime, the hyperpolarizability properties of CFP could be influenced by the orientation of crown ether moiety.

关 键 词：C60 crown ether AM1 

分 类 号：O626[理学—有机化学]