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学科主题: 物理化学
题名: TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction
作者: Li, Guang-yue1, 2;  Song, Ping1;  He, Guo-zhong1
通讯作者: 李光跃
关键词: Sensor ;  Fluorescence ;  Cyanide ;  Sensing mechanism ;  Time-dependent density functional theory ;  Michael addition reaction
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-06-01
DOI: 10.1088/1674-0068/24/03/305-310
卷: 24, 期:3, 页:305-310
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
摘要: TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction
研究领域[WOS]: Physics
英文摘要: The solvents and substituents of two similar fluorescent sensors for cyanide, 7-diethylamino-3-formylcoumarin (sensor a) and 7-diethylamino-3-(2-nitrovinyl)coumarin (sensor b), are proposed to account for their distinct sensing mechanisms and experimental phenomena. The time-dependent density functional theory has been applied to investigate the ground states and the first singlet excited electronic states of the sensor as well as their possible Michael reaction products with cyanide, with a view to monitoring their geometries and photophysical properties. The theoretical study indicates that the protic water solvent could lead to final Michael addition product of sensor a in the ground state, while the aprotic acetonitrile solvent could lead to carbanion as the final product of sensor b. Furthermore, the Michael reaction product of sensor a has been proved to have a torsion structure in its first singlet excited state. Correspondingly, sensor b also has a torsion structure around the nitrovinyl moiety in its first singlet excited state, while not in its carbanion structure. This could explain the observed strong fluorescence for sensor a and the quenching fluorescence for the sensor b upon the addition of the cyanide anions in the relevant sensing mechanisms.
关键词[WOS]: ELECTRON-TRANSFER ;  SOLVENTS ;  ENERGY ;  ANION ;  APPROXIMATION ;  EXCHANGE ;  WATER
语种: 英语
WOS记录号: WOS:000292645100009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115390
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.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
Li, Guang-yue,Song, Ping,He, Guo-zhong. TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(3):305-310.
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