A furan-based dinuclear copper(II) complex 1 has been synthesized and studied for its binding interactions with halides by UV-Vis titrations and density functional theory (DFT) calculations. The results from the titration studies demostrate that the dinuclear copper(II) complex binds halides via metal-ligand bonds in a 1:1 binding mode, showing binding strength in the order of fluoride &gt; chloride &gt; bromide &gt; iodide. Fully unconstrained geometry optimizations were carried out on both the isolated 1 as well as the anion-bound motifs. The binding energy (DE) was calculated for each of the optimized geometries, yielding an attractive DE of -92.39, -27.14, -23.16, and -13.37 kcal/mol for fluoride, chloride, bromide, iodide, respectively, which are in accord with the experimental results. Additionally, the compound was investigated for its cytotoxicity on HeLa cells, demonstrating an excellent cell viability up to 500 µM concentration.

Spectroscopic studies of a dinuclear copper(II) complex for halide binding

256th National Meeting (2018)

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