Theoretical study of coumarin derivatives as chemosensors for fluoride anion
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- 作者：Ruifa Jina ; Ruifajin@163.com ; Ahmad Irfanb
- 关键词：Coumarin derivatives ; Chemosensor ; BSSE (counterpoise) correction ; Intramolecular charge transfer (ICT) ; Atoms in molecules (AIM)
- 刊名：Computational and Theoretical Chemistry
- 出版年：2012
- 出版时间：15 April, 2012
- 年：2012
- 卷：986
- 期：Complete
- 页码：93-98
- 全文大小：409 K
文摘
The interactions between chemosensor, coumarin derivative (1), and F?/sup>, Cl?/sup>, Br?/sup>, , AcO?/sup>, and anions have been theoretically investigated at the B3LYP/6-31G(d,p) level with the BSSE correction. It turned out that the unique selectivity of 1 for F?/sup> is ascribed to its ability of deprotonating the amido group of host sensor. The intermolecular proton transfer (IPT) causes the colorimetric signaling of 1 for F?/sup>. The deprotonated anion 1?/sup> is formed for the deprotonation process of chemosensor. The study of substituent effects suggest that both electron-donating (-CH3 and -OCH3,) and electron-withdrawing (-NO2, -CN, and -COCH3) substituted derivatives are expected to be promising candidates for chromogenic fluorescent F?/sup> chemosensors, except the electron-donating -N(CH3)2 substituted derivative does not suit to be a chromogenic F?/sup> chemosensor.
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