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Theoretical Studies on Structures, Electronic Spectra and Nonlinear Optical Properties of Isoxazolo-Fullerene Derivatives
Fang Liang,Xu Xuan*,Wang Bingfeng,Wang Bingcan,Zeng Xiandong
Author NameAffiliationE-mail
Fang Liang Department of Chemistry, South China Naomal University, Guangzhou 510631  
Xu Xuan* Department of Chemistry, South China Naomal University, Guangzhou 510631 xuxuan@scnu.edu.cn 
Wang Bingfeng Department of Chemistry, South China Naomal University, Guangzhou 510631  
Wang Bingcan Department of Chemistry, South China Naomal University, Guangzhou 510631  
Zeng Xiandong Department of Chemistry, South China Naomal University, Guangzhou 510631  
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.
Key words:  Isoxazolo Fullerene derivatives, Electronic spectra, Nonlinear optical properties, AM1, INDO/CIS, FF/AM1
FundProject:
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
方亮,许旋*,王炳锋,王炳灿,曾宪栋
摘要:
应用半经验AM1量子化学方法研究了8种C60异噁唑环衍生物的结构,以AM1优化几何构型为基础,用ZINDO/CIS方法计算了目标分子的电子光谱.结果表明,异噁唑环的引入导致HOMO与LUMO间的能级差减小, C60母体与加成基团之间存在分子内电荷转移.计算所得电子光谱值与实验结果较吻合,几种化合物在400 nm以上均产生非C60特征吸收峰,这些峰是电荷从加成基团向C60部分转移产生的.用FF/AM1方法计算了分子非线性光学系数α、β、γ值,在所得计算结果上推测了影响体系非线性光学系数效应的因素.
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
DOI:10.1088/1674-0068/18/2/161-166
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