TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction

	TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction
	Li, Guang-yue 1,2; Song, Ping 1; He, Guo-zhong 1
刊名	chinese journal of chemical physics
	2011-06-01
卷号	24 期号:3 页码:305-310
关键词	Sensor Fluorescence Cyanide Sensing mechanism Time-dependent density functional theory Michael addition reaction
ISSN号	待补充
通讯作者	李光跃
产权排序	1,1
中文摘要	tddft study on different sensing mechanisms of similar cyanide sensors based on michael addition reaction
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.
学科主题	物理化学
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000292645100009
公开日期	2012-07-09
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/115390]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Li, Guang-yue,Song, Ping,&He, Guo-zhong.(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.