DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

08 May 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


Fluorescence sensors are an important analytical tool for monitoring biologically relevant analytes. For instance, an anthracene based sensor was designed and characterized for the detection of Zn2+ in our previous studies. However, the selective detection of such a sensor in the presence of other metal cations is a critically important factor for its practical application. In this work, we employed density functional theory calculations to study the selectivity of this anthracene sensor in the detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+. DFT results indicate that the selectivity of the sensor on Zn2+ detection over the cations Ca2+, Mg2+, and Hg2+ due to the binding selectivity as Zn2+ binds favorably to the sensor while Ca2+, Mg2+, and Hg2+ are no binding. Although Cu2+ binds to the sensor stronger than Zn2+, the chelated sensor by Cu2+ reduces the UV-Vis absorption at the free sensor wavelength by 10 times and the fluorescence pathway is also enhanced by the chelation, thus resulting response selectivity of Zn2+ over Cu2+ . Therefore, the present DFT study shows that the sensor selectivity on Zn 2+ detection in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ is due to a combination of binding selectivity and response selectivity.


Fluorescence sensor
metal cation


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