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 (L1, L2) and their metal cation complexes (L1/M2+, L2/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 L1/M2+, L2/M2+ molecules. The absorption spectra of L1, L2, L1/M2+, and L2/M2+, and their excited states were studied by time‐dependent density functional theory. A new type molecular device L2(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.
Journal of Physical Organic Chemistry – Wiley
Published: Jan 1, 2018
Keywords: ; ; ; ;
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