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C60异噁唑环衍生物的结构、电子光谱和非线性光学性质的研究
作者单位:华南师范大学化学系,广州,510631;华南师范大学化学系,广州,510631;华南师范大学化学系,广州,510631;华南师范大学化学系,广州,510631;华南师范大学化学系,广州,510631
基金项目:the National Natural Science Foundation of China
摘    要:

关 键 词:C60异噁唑环衍生物  电子光谱  非线性光学性质  AM1  INDO/CIS  FF/AM1

Theoretical Studies on Structures, Electronic Spectra and Nonlinear Optical Properties of Isoxazolo-Fullerene Derivatives
Authors:Fang Liang  Xu Xuan  Wang Bingfeng  Wang Bingcan  Zeng Xiandong
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Abstract:The AM1 semiempirical calculation method was employed to study the structures and electronic properties of a series of isoxazolo fullerene derivatives. Based on the AM1 geometry optimization, the electronic spectra of molecules were studied by using ZINDO/CIS methods. The results indicated the HOMO LUMO energy gaps of those isoxazolo fullerenes were lower than that of C60. There existed the intramolecular electron transfer from the additional section to C60 moiety. The electronic spectrum data showed that the exception of the absorption was beyond 400 nm.The results were in good accordance with the experiment results. Nonlinear optical susceptibilities α, β and γ of molecules were calculated according to Finite Field(FF)/AM1, and the influence of molecular structures on nonlinear optical properties was examined.
Keywords:Isoxazolo Fullerene derivatives  Electronic spectra  Nonlinear optical properties  AM1, INDO/CIS  FF/AM1            
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