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题名: Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se ... N nonbonding interaction modulated twisting process
作者: Lou, Zhangrong1, 2;  Yang, Songqiu1;  Li, Peng1;  Zhou, Panwang1;  Han, Keli1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2014
DOI: 10.1039/c3cp54093f
卷: 16, 期:8, 页:3749-3756
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: In this article, the sensing mechanism of a fluorescence probe for hypochloric acid, NI-Se, has been investigated using experimental and theoretical methods. Based on the results of the steady-state and time-resolved emission spectra of NI-Se and its oxidized form NI-SeO, we suggested that there was twist internal charge transfer (TICT) state with faint fluorescence in NI-Se. Subsequently, the ground and excited state minimum geometries of NI-Se and NI-SeO were optimized with DFT/TD-DFT methods. The results demonstrated there was a twisting process in the excited state of NI-Se and that this twist process was induced by the nonbonding interaction between the Se and N atoms. In addition, the calculated spectra and molecular orbitals confirmed the charge transfer character of the TICT state in NI-Se. To further investigate the driving force behind the twist in NI-Se, we synthesized NI-O, which has no Se...N nonbonding interaction, as a control sample. Herein, we also present the characterization, fluorescence properties and the optimized geometries of NI-O. Moreover, the results showed that Se...N nonbonding interaction plays a significant role in the twisting process of NI-Se.
关键词[WOS]: STATE PROTON-TRANSFER ;  TD-DFT ;  GENERATED OXIDANTS ;  ELECTRON-TRANSFER ;  CHARGE-TRANSFER ;  LIVING CELLS ;  MYELOPEROXIDASE ;  CHEMOSENSOR ;  ATHEROSCLEROSIS ;  PHAGOCYTOSIS
语种: 英语
WOS记录号: WOS:000330779700045
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145857
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Lou, Zhangrong,Yang, Songqiu,Li, Peng,et al. Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se ... N nonbonding interaction modulated twisting process[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(8):3749-3756.
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