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题名: Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer
作者: Chen, Jun-Sheng1, 3;  Yuan, Ming-Hu1;  Wang, Jia-Pei1;  Yang, Yang1;  Chu, Tian-Shu1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-10-02
DOI: 10.1021/jp501946n
卷: 118, 期:39, 页:8986-8995
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 biothiols sensing mechanism of (E)-7-(diethylamino)-3-(2-nitrovinyl)-2H-chromen-2-one (DCO) has been investigated using the density functional theory (DFT) and time-dependent DFT methods. The theoretical results indicate that the excited-state intermolecular hydrogen bonding (H-B) plays an important role for the biothiols sensing mechanism of the fluorescence sensor DCO. Multiple H-B interaction sites exist in DCO and in its Michael addition product DCOT, which then induce the formation of the H-B complexes with water molecules, DCOH2 and DCOTH4. In the first excited state, the intermolecular H-Bs between water molecule and DCO in DCOH2 are cooperatively and generally strengthened and thus induced the weak fluorescence emission of DCO, while the cooperative H-Bs between water molecule and DCOT in DCOTH4 are overall weakened and thus responsible for the enhanced fluorescence emission of DCOT. Moreover, the theoretical results suggest that the blue shift of the UV-Vis absorption spectrum of DCOT can be attributed to the relatively weak excited-state intramolecular charge transfer in DCOT compared to DCO.
关键词[WOS]: PHOTOINDUCED ELECTRON-TRANSFER ;  SELECTIVE FLUORESCENT-PROBE ;  DENSITY-FUNCTIONAL THEORY ;  GAUSSIAN-BASIS SETS ;  ANISOTROPIC DIELECTRICS ;  ATOMS LI ;  CYSTEINE ;  THIOLS ;  DERIVATIVES ;  SENSOR
语种: 英语
WOS记录号: WOS:000342651200013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145834
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, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China
3.Lund Univ, Dept Chem Phys, S-22100 Lund, Sweden

Recommended Citation:
Chen, Jun-Sheng,Yuan, Ming-Hu,Wang, Jia-Pei,et al. Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):8986-8995.
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