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

• Published in: Science China. Chemistry Vol. 42; no. 1; pp. 27 - 33
• Main Authors: Guo, Zhixin, Yan, Jimin, Li, Yuliang, Zhu, Daoben
• Format: Journal Article
• Language: English
• Published: Heidelberg Springer Nature B.V 01-02-1999
• Subjects: Buckminsterfullerene; Charge transfer; Crown ethers; Dihedral angle; Electronic structure; Energy levels; Nonlinear optics; Optical properties
• ISSN: 1674-7291; 1869-1870
• DOI: 10.1007/BF02883034

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.