computational study, anthraquinone imine fluorescent chemosensors, pollution, heavy metal
Heavy metal cation pollution is an area of great concern due to the detrimental effects these cations have on ecosystems and human life. Previously, anthraquinone-based crown ethers have been shown to be effective as fluorescence based chemosensors to detect these metal cations. In these sensors, the internal group in the crown ether can be changed to tune the selectivity of the sensor towards a cation of interest. Due to synthetic challenges, the internal substituents of all synthesized sensors so far have been aliphatic in nature. In this study, computational methods were used to study the stability and binding properties of ligand-metal complexes with internal aromatic and aliphatic groups with differing electron withdrawing/donating properties. The differences were then compared to see the effects that internal aromatic substituents have on the ability of the molecule to serve as a chemosensor towards heavy metal cations.
Lewandowski, Luke, "A Computational Study of Anthraquinone Imine Fluorescent Chemosensors" (2021). IdeaFest. 321.