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学科主题物理化学
Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change
Chen, Jun-Sheng1,4; Zhou, Pan-Wang1; Li, Guang-Yue3; Chu, Tian-Shu1,2; He, Guo-Zhong1; Chu TS(楚天舒)
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2013-05-02
ISSN1520-6106
DOI10.1021/jp4017757
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]INTRAMOLECULAR CHARGE-TRANSFER ; STATE PROTON-TRANSFER ; FLUORESCENT CHEMOSENSOR ; TD-DFT ; SIGNALING MECHANISM ; PHOTOCHEMISTRY ; COMPLEXES ; DYNAMICS ; SOLVENTS ; CELLS
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000318536700052
引用统计
被引频次:61[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119218
专题中国科学院大连化学物理研究所
通讯作者Chu TS(楚天舒)
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
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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.
APA Chen, Jun-Sheng,Zhou, Pan-Wang,Li, Guang-Yue,Chu, Tian-Shu,He, Guo-Zhong,&楚天舒.(2013).Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change.JOURNAL OF PHYSICAL CHEMISTRY B,117(17),5212-5221.
MLA Chen, Jun-Sheng,et al."Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change".JOURNAL OF PHYSICAL CHEMISTRY B 117.17(2013):5212-5221.
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