Theoretical design on a new double functional device of 2,2′‐bipyridine‐embedded N‐(9‐pyrenyl methyl)aza‐15‐crown‐5 |
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| Authors: | Zhongliang Li Weiwei Li Fan Liu Xueye Wang |
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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, Hunan, PR China |
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| Abstract: | Theoretical design on a new molecular switch and fluorescent chemosensor double functional device of aza‐crown ether (2,2′‐dipyridine‐embedded N‐(9‐anthraceneyl(pyrenyl)methyl)aza‐15‐crown‐5) was explored. The interactions between ligands and a series of alkaline earth metal cations (Mg2+, Ca2+, Sr2+, and Ba2+) were investigated. The fully optimized geometry structures of the free ligands ( L 1, L 2) and their metal cation complexes ( L 1/M2+, L 2/M2+) were calculated with the B3LYP/6‐31G(d) method. The natural bond orbital analysis, which is based on optimized geometric structures, was used to explore the interaction of L 1/M2+, L 2/M2+ molecules. The absorption spectra of L 1, L 2, L 1/M2+, and L 2/M2+, and their excited states were studied by time‐dependent density functional theory. A new type molecular device L 2(2,2′‐dipyridine‐embedded N‐(9‐pyrenyl methyl)aza‐15‐crown‐5) is designed, which not only has the selectivity for Sr2+, and construct allosteric switch, but also has fluorescent sensor performance. |
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| Keywords: | aza‐crown ether double functional devices fluorescent chemosensor molecular switch TD‐DFT |
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