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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*1,2, Yin Qifan1, Cao li2, Yang Yanjie2, Kan Yuhe1,3, Su Zhongmin3
1.Department of Chemistry,Huaiyin Teacher's College,Huaian 223001;2.Department of Chemistry,Science and Engineering College,Yanbian University,Yanji 133002;3.Institute of Functional Material Chemistry,Northeast Normal University,Changchun 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*1,2, 尹起范1, 曹丽2, 杨彦杰2, 阚玉和1,3, 苏忠民3
1.淮阴师范学院化学系,淮安 223001;2.延边大学理工学院化学系,延吉 133002;3.东北师范大学化学学院功能材料化学研究所,长春 130024
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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