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Synthesis of 2-(4,5-dimercapto methyl-1,3-dithioleyl)-3,4-[60]Fullerene Pyrrolidine and Its Theoretical Studies of the Electronic Spectra
Zhu Yulan*,Yin Qifan,Cao li,Yang Yanjie,Kan Yuhe,Su Zhongmin
Author NameAffiliationE-mail
Zhu Yulan* Department of ChemistryHuaiyin Teacher's CollegeHuaian 223001 Department of ChemistryScience and Engineering CollegeYanbian UniversityYanji 133002 ylzhu1998@263.net 
Yin Qifan Department of ChemistryHuaiyin Teacher's CollegeHuaian 223001  
Cao li Department of ChemistryScience and Engineering CollegeYanbian UniversityYanji 133002  
Yang Yanjie Department of ChemistryScience and Engineering CollegeYanbian UniversityYanji 133002  
Kan Yuhe Department of ChemistryHuaiyin Teacher's CollegeHuaian 223001; Institute of Functional Material ChemistryNortheast Normal UniversityChangchun 130024  
Su Zhongmin Institute of Functional Material ChemistryNortheast Normal UniversityChangchun 130024  
Abstract:
Being an electron deficient polyene,[60]Fullerene(C60)is prone to radical and nucleophilic addition reactions as well as to cycloadditions. Various[2+n]cycloaddition reactions show considerable promise for functionalization of the fullerene sphere,the reactions with n=1,2,3 and 4 being most typical. Among the[4+2],[3+2],[2+2]and[2+1]cycloaddition reactions,the[3 + 2]addition has been widely studied. 1,3-Dipolar cycloaddition of azomethine ylide prepared via the reaction between amino acetic acid and 4,5-dimercapto methyl-1,3-dithioleyl(DMIT)to C60 rises to novel C60 pyrrolidine derivative C66H9NS4 . The molecular structure is identified and characterized by FTIR,UV-Vis,H-NMR and elementary analysis. The electronic spectrum of the title compound is studied by using INDO/ S method on the basis of the optimized geometrics with B3LYP / 6-31G(d)method. It is shown that the exception of the absorption is beyond 438. 9 nm. The calculated results are essentially consistent with experimental values.
Key words:  C60,Electronic spectra,B3LYP,INDO/S
FundProject:
2-(4,5-二硫甲基-1,3-二硫环戊烯基)-3,4-富勒吡咯烷的合成表征及电子光谱的INDO/ S研究
朱玉兰*,尹起范,曹丽,杨彦杰,阚玉和,苏忠民
摘要:
通过亚胺叶立德与C60发生1,3-偶极环加成反应的方法,合成了一种新的具有分子内给-受体系的C60吡咯烷衍生物2-(4,5-二硫甲基-1,3-二硫环戊烯基)-3,4-富勒吡咯烷(C66H9NS4),以红外、元素分析、核磁共振氢谱、紫外进行了表征. 运用Gaussian98 量子化学程序包,利用密度泛函的方法对分子的几何构型进行了优化,在优化的基础上,应用INDO/S 的方法计算了化合物的电子光谱,计算结果表明,C66H9NS4的光谱吸收在438. 9 nm,与实验值431. 4 nm基本一致.
关键词:  C60  电子光谱  B3LYP  INDO/ S
DOI:10.1088/1674-0068/17/2/126-130
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