Theoretical design of a fluorescence sensor with configuration-transformed metal ion recognition of aza-18-crown-6 |
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| Authors: | Zhongliang Li Ying Zhang Zhongshuai Liang |
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| Institution: | Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan, PR China |
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| Abstract: | A novel configuration-transformed metal-ion-recognizing fluorescent molecular sensor was designed. The ground state geometries of the free ligand L(L1, L2)and their metal ion complex L/Mn+ 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 Sr2+ has strong interaction with the free ligand L. The excited states, absorption spectra and fluorescence emission spectra of the free ligands L1, L2 and their complexes L/Mn+ were performed by the time-density functional theory (TD-DFT). The UV-vis results show that the absorption peak of L2/Sr2+ has an obvious change compared with that of L2, which indicates that the free ligand L2 can specifically identify the metal ion Sr2+. Furthermore, L2/Sr2+ is superior fluorescent molecular sensor compared with other molecules. |
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| Keywords: | Azacrown ether density functional theory (DFT) fluorescent chemosensor functional devices time-density functional theory (TD-DFT) |
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