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学科主题: 物理化学
题名: Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change
作者: Chen, Jun-Sheng1, 4;  Zhou, Pan-Wang1;  Li, Guang-Yue3;  Chu, Tian-Shu1, 2;  He, Guo-Zhong1
通讯作者: 楚天舒
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2013-05-02
DOI: 10.1021/jp4017757
卷: 117, 期:17, 页:5212-5221
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: The fluoride anion sensing mechanism of 6-methyl-5-(9-methylene-anthracene)-(2-butylureido-4[1H]-pyrimidinone) (AnUP) has been investigated using the DFT/TDDFT method. The theoretical results indicate that the proton of the N-3-H-3 group in pyrimidine moiety is captured by the added fluoride anion and then deprotonated. The calculated vertical excitation energies of AnUP-dimer and its deprotonated form agree well with the experimental results. The molecular orbital analysis demonstrates that the first excited state (S-1) of AnUP-dimer is a local excited state with a pi-pi* transition, whereas for the deprotonated form, S-1 is a completely charge separation state and is responsible for the photoinduced electron transfer (PET) process. The PET process from anthracene to the pyrimidine moiety leads to the fluorescence quenching.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  STATE PROTON-TRANSFER ;  FLUORESCENT CHEMOSENSOR ;  TD-DFT ;  SIGNALING MECHANISM ;  PHOTOCHEMISTRY ;  COMPLEXES ;  DYNAMICS ;  SOLVENTS ;  CELLS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000318536700052
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119218
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Qingdao Univ, Growing Base State Key Lab, Lab New Fibre & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
3.Hebei United Univ, Coll Chem Engn, Tangshan 063009, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Chen, Jun-Sheng,Zhou, Pan-Wang,Li, Guang-Yue,et al. Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(17):5212-5221.
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