TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction
文献类型：期刊论文
| 作者 | Li, Guang-yue1,2; Song, Ping1; He, Guo-zhong1 |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 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 |
| 产权排序 | 1,1 |
| 通讯作者 | 李光跃 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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