| 水杨醛缩对乙酰基苯胺希夫碱的合成及其荧光性质的理论研究 |
| 其他题名 | Synthesis and Theoretical Study on Fluorescence Property of 4- （2-Hydroxybenzylideneamino） Phenyl Ethanone Schiff Base
|
| 梁小蕊
; 王刚
; 江炎兰
; 瞿成利
; 王秀娟
; 赵波
|
| 发表期刊 | 光谱学与光谱分析
 |
| ISSN | 1000-0593
|
| 2013
|
| 卷号 | 33期号:12页码:3259-3262 |
| 关键词 | 水杨醛缩对乙酰基苯胺
Dft
Td-dft
荧光光谱
荧光量子效率
|
| 产权排序 | 海军航空工程学院基础部;中国科学院烟台海岸带研究所;南京师范大学化学与环境科学学院; |
| 通讯作者 | 王刚 E-mail:gwang@yic.ac.cn
|
| 作者部门 | 海岸带生物学与生物资源利用所重点实验室
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| 英文摘要 | 以水杨醛和对乙酰基苯胺为原料,首次采用绿色环保的室温固相反应方法制备了水杨醛缩对乙酰基苯胺希夫碱,用元素分析和核磁共振氢谱对产物进行了表征。测定了产物的紫外光谱、荧光光谱和相对荧光量子效率,发现该化合物具有较强的荧光性质。利用密度泛函理论(density functional theory,DFT)方法,在B3LYP/6-311G基组水平上优化了该化合物的基态分子构型。采用相同的方法和基组计算了标题化合物的振动频率,频率数据中没有虚频,即该优化构型是稳定的。分析理论计算结果发现:标题分子具有较强的芳香性和较大共轭体系。在基态优化结构的基础上应用含时密度泛函理论(TD-DFT),在B3LYP/6... |
| 中文摘要 | Using salicylaldehyde and 4-aminophenyl ethanone as raw material, a Schiff base derivative 4-（2-hydroxybenzylidene- amino）phenyl ethanone was synthesized by the solid phase reaction method at room temperature. The structure of the product was characterized by elemental analysis and a HNMR. The UV spectra, fluorescence emission spectra and fluorescence quantum yield of the title Schiff base derivative were investigated. The results showed that this Schiff base displayed superior fluorescence property. The ground state configuration of the title Schiff base was optimized by density functional theory （DFT） method at the B3LYP/6-311G level. After vibrational analysis, there is no imaginary frequency, which indicates that the structure is stable. Then the ground state configuration was optimized to the excited state configuration by the method of single excited interactions CIS. Based on the optimized structure for the ground state and excited state time-dependent density functional theory （TD-DFT） calculations were carried out at the B3LYP/6-31G level to predict the absorption spectra and the fluorescence spectra. The re- sults show that the computed spectra were comparable with the spectra from the experiments. The relationship between the mo- lecular structure and the fluorescence property of 4-（2-hydroxybenzylideneamino）phenyl ethanone was also discussed. The re- suits obtained may provide some theoretical guidance for the design of new fluorescence compounds. |
| 资助机构 | 国家自然科学基金项目(41006022);; 中国科学院知识创新工程重要方向项目(kzcx2-yw-225)资助
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| 收录类别 | SCI
; EI
; CSCD
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| 语种 | 中文
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| CSCD记录号 | CSCD:4984095
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.yic.ac.cn/handle/133337/6862
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| 专题 | 海岸带生物学与生物资源利用重点实验室_海岸带生物学与生物资源保护实验室
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推荐引用方式
GB/T 7714 |
梁小蕊,王刚,江炎兰,等. 水杨醛缩对乙酰基苯胺希夫碱的合成及其荧光性质的理论研究[J]. 光谱学与光谱分析,2013,33(12):3259-3262.
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| APA |
梁小蕊,王刚,江炎兰,瞿成利,王秀娟,&赵波.(2013).水杨醛缩对乙酰基苯胺希夫碱的合成及其荧光性质的理论研究.光谱学与光谱分析,33(12),3259-3262.
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| MLA |
梁小蕊,et al."水杨醛缩对乙酰基苯胺希夫碱的合成及其荧光性质的理论研究".光谱学与光谱分析 33.12(2013):3259-3262.
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