| Electronic structure and property studies of the first crowned [60] fulleropyrrolidine |
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| 引用本文： | 郭志新,严继民,李玉良,朱道本. Electronic structure and property studies of the first crowned [60] fulleropyrrolidine[J]. 中国科学B辑(英文版), 1999, 42(1): 27-33. DOI: 10.1007/BF02883034 |
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| 作者姓名： | 郭志新 严继民 李玉良 朱道本 |
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| 作者单位： | Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 29671030) |
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| 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 C_(60). C_(60) 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.
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| 收稿时间： | 1998-04-16 |
Electronic structure and property studies of the first crowned [60] fulleropyrrolidine |
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| Zhixin Guo,Jimin Yan,Yuliang Li,Daoben Zhu. Electronic structure and property studies of the first crowned [60] fulleropyrrolidine[J]. Science in China(Chemistry), 1999, 42(1): 27-33. DOI: 10.1007/BF02883034 |
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| Authors: | Zhixin Guo Jimin Yan Yuliang Li Daoben Zhu |
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| Affiliation: | (1) Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, China |
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| 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 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. Project supported by the National Natural Science Foundation of China (Grant No. 29671030). |
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| Keywords: | C_(60) crown ether AMl. |
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