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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
引用本文:朱玉兰,尹起范,曹丽,杨彦杰,阚玉和,苏忠民.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[J].化学物理学报,2004,17(2):126-130.
作者姓名:朱玉兰  尹起范  曹丽  杨彦杰  阚玉和  苏忠民
作者单位:淮阴师范学院化学系,淮阴师范学院化学系,延边大学理工学院化学系,延边大学理工学院化学系,淮阴师范学院化学系,东北师范大学化学学院功能材料化学研究所 淮安223001,延边大学理工学院化学系,延吉133002,淮安223001,延吉133002,延吉133002,淮安223001,东北师范大学化学学院功能材料化学研究所,长春130024,长春130024
基金项目:ProjectsupportedbytheNationalNaturalScienceFoundationofChina (2 0 16 2 0 0 5 )andJilinProvincialDepartmentofEduca tionNaturalScienceFoundationofChina (2 0 0 38)
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 4 38.9nm ,与实验值 4 31.4nm基本一致

关 键 词:C60  电子光谱  B3LYP  INDO/S
收稿时间:4/8/2003 12:00:00 AM

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 and Su Zhongmin.Synthesis of 2-(4,5-dimercapto methyl-1,3-dithioleyl)-3,4-[60] Fullerene Pyrrolidine and Its Theoretical Studies of the Electronic Spectra[J].Chinese Journal of Chemical Physics,2004,17(2):126-130.
Authors:Zhu Yulan  Yin Qifan  Cao li  Yang Yanjie  Kan Yuhe and Su Zhongmin
Institution:Zhu Yulan a,b**,Yin Qifan a,Cao li b,Yang Yanjie b,Kan Yuhe a,c,Su Zhongmin c
Abstract:Being an electron deficient polyene, \ Fullerene (C 60) is prone to radical and nucleophilic addition reactions as well as to cycloadditions. Various \ 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 \, \, \ and \ cycloaddition reactions, the \ 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 C 60 rises to novel C 60 pyrrolidine derivative C 66H 9NS 4. 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.
Keywords:C    60  Electronic spectra  B3LYP  INDO/S
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