DICP OpenIR
Subject Area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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2013-05-02
ISSN1520-6106
DOI10.1021/jp4017757
Volume117Issue:17Pages:5212-5221
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1101
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; STATE PROTON-TRANSFER ; FLUORESCENT CHEMOSENSOR ; TD-DFT ; SIGNALING MECHANISM ; PHOTOCHEMISTRY ; COMPLEXES ; DYNAMICS ; SOLVENTS ; CELLS
AbstractThe 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000318536700052
Citation statistics
Cited Times:67[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119218
Collection中国科学院大连化学物理研究所
Corresponding AuthorChu TS(楚天舒)
Affiliation1.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
GB/T 7714
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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