Theoretical design of a fluorescence sensor with configuration-transformed metal ion recognition of aza-18-crown-6
A novel configuration-transformed metal-ion-recognizing fluorescent molecular sensor was designed. The ground state geometries of the free ligand L(L 1 , L 2 )and their metal ion complex L/M n+ have been investigated theoretically by density functional theory (DFT). The interaction of L and a series...
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Published in | Supramolecular chemistry Vol. 31; no. 6; pp. 402 - 411 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Abingdon
Taylor & Francis
03.06.2019
Taylor & Francis Ltd |
Subjects | |
Online Access | Get full text |
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Summary: | A novel configuration-transformed metal-ion-recognizing fluorescent molecular sensor was designed. The ground state geometries of the free ligand L(L
1
, L
2
)and their metal ion complex L/M
n+
have been investigated theoretically by density functional theory (DFT). The interaction of L and a series of alkaline earth metal ions have been carried out by the natural bond orbital (NBO) and mayer bond order. The calculated results reveal that the metal ion Sr
2+
has strong interaction with the free ligand L. The excited states, absorption spectra and fluorescence emission spectra of the free ligands L
1
, L
2
and their complexes L/M
n+
were performed by the time-density functional theory (TD-DFT). The UV-vis results show that the absorption peak of L
2
/Sr
2+
has an obvious change compared with that of L
2
, which indicates that the free ligand L
2
can specifically identify the metal ion Sr
2+
. Furthermore, L
2
/Sr
2+
is superior fluorescent molecular sensor compared with other molecules. |
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ISSN: | 1061-0278 1029-0478 |
DOI: | 10.1080/10610278.2019.1609680 |