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Electronic structure and property studies of the first crowned [60] fulleropyrrolidine
Guo, ZX; Yan, JM; Li, YL; Zhu, DB
1999-02-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume42Issue:1Pages:27-33
AbstractThe 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 degrees. The study of electronic structures showed that the energy levels of frontier orbitals are determined mainly by Cao Coo 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.
KeywordC-60 Crown Ether Am1
Indexed BySCI
Language英语
WOS IDWOS:000078667800005
PublisherSCIENCE PRESS
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74954
Collection中国科学院化学研究所
Corresponding AuthorYan, JM
AffiliationChinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Guo, ZX,Yan, JM,Li, YL,et al. Electronic structure and property studies of the first crowned [60] fulleropyrrolidine[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,1999,42(1):27-33.
APA Guo, ZX,Yan, JM,Li, YL,&Zhu, DB.(1999).Electronic structure and property studies of the first crowned [60] fulleropyrrolidine.SCIENCE IN CHINA SERIES B-CHEMISTRY,42(1),27-33.
MLA Guo, ZX,et al."Electronic structure and property studies of the first crowned [60] fulleropyrrolidine".SCIENCE IN CHINA SERIES B-CHEMISTRY 42.1(1999):27-33.
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