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学科主题物理化学
TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction
Li, Guang-yue1,2; Song, Ping1; He, Guo-zhong1; Li GY(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
2011-06-01
ISSN待补充
DOI10.1088/1674-0068/24/03/305-310
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
研究领域[WOS]Physics
关键词[WOS]ELECTRON-TRANSFER ; SOLVENTS ; ENERGY ; ANION ; APPROXIMATION ; EXCHANGE ; WATER
英文摘要TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction; 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.
语种英语
WOS记录号WOS:000292645100009
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115390
专题中国科学院大连化学物理研究所
通讯作者Li GY(李光跃)
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
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Li, Guang-yue,Song, Ping,He, Guo-zhong,et al. 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.
APA Li, Guang-yue,Song, Ping,He, Guo-zhong,&李光跃.(2011).TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction.CHINESE JOURNAL OF CHEMICAL PHYSICS,24(3),305-310.
MLA Li, Guang-yue,et al."TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction".CHINESE JOURNAL OF CHEMICAL PHYSICS 24.3(2011):305-310.
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