DICP OpenIR
Subject Area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)
KeywordSensor Fluorescence Cyanide Sensing Mechanism Time-dependent Density Functional Theory Michael Addition Reaction
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2011-06-01
ISSN待补充
DOI10.1088/1674-0068/24/03/305-310
Volume24Issue:3Pages:305-310
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordELECTRON-TRANSFER ; SOLVENTS ; ENERGY ; ANION ; APPROXIMATION ; EXCHANGE ; WATER
AbstractTDDFT 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.
Language英语
WOS IDWOS:000292645100009
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/115390
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi GY(李光跃)
Affiliation1.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
GB/T 7714
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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