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题名: TD-DFT study on fluoride-sensing mechanism of 2-(2 '-phenylureaphenyl)benzoxazole: the way to inhibit the ESIPT process
作者: Li, Guang-Yue1, 2;  Chu, Tianshu1, 3
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c1cp21470e
卷: 13, 期:46, 页:20766-20771
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The fluoride-sensing mechanism of the sensor 2-(2'-phenylurea-phenyl) benzoxazole (PUBO) has been investigated by means of the TD-DFT method. The present theoretical study indicates that there is an excited-state intramolecular proton transfer (ESIPT) process in the sensor PUBO. The added fluoride anion could capture the proton in the free N-H moiety instead of the hydrogen-bonding one. The experimental UV/Vis and fluorescence spectra (J. Org. Chem. 2007, 72, 62) are well reproduced by the calculated vertical excitation energies in the ground state and the first singlet excited state. For example, the calculated emission wavelength of PUBO at 534 nm is very close to the fluorescence band at 554 nm. Furthermore, we theoretically confirmed that the added fluoride anions could inhibit the ESIPT process in PUBO. But different from the classical ESIPT-inhibition mechanism, the ESIPT process in the sensor PUBO is inhibited by the high energy barrier of its deprotonated form rather than by the absence of the transferred proton.
关键词[WOS]: PROTON-TRANSFER ;  FLUORESCENT CHEMOSENSOR ;  RECOGNITION ;  ANIONS ;  APPROXIMATION ;  DYNAMICS ;  SOLVENTS ;  EXCHANGE ;  RECEPTOR ;  ENERGY
语种: 英语
WOS记录号: WOS:000297071400030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142440
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, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Hebei United Univ, Coll Chem Engn, Tangshan 063009, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

Recommended Citation:
Li, Guang-Yue,Chu, Tianshu. TD-DFT study on fluoride-sensing mechanism of 2-(2 '-phenylureaphenyl)benzoxazole: the way to inhibit the ESIPT process[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(46):20766-20771.
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