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2020 Projects

Computational Study on Copper Clusters [Cu4X4(L)4, L= isocyanide derivatives]

Rana Abdu ’22
Major: Biochemistry

Rana Abdu ’22

Major: Biochemistry

Faculty Collaborator: Amanda Bowman, Chemistry & Biochemistry

Copper clusters are of interest to chemists because of their thermochromic fluorescence properties caused by their diverse structural makeup. Thermochromic fluorescence is the ability of compounds to change color with variations in temperature. Copper clusters that possess thermochromic fluorescence can potentially be used as temperature sensors, optically active and light-emitting materials, and biological sensors. The copper clusters explored in this study had the general chemical formula of Cu4X4(L)4, where X= Cl, Br, I and L= isocyanide derivatives (R-NC, where R= H, C6H5, CF3, or H3COC6H4). Using the computational modelling method of Density Functional Theory (DFT), the geometries of the clusters were optimized to find the lowest energy configuration and then used to predict the absorption spectra which includes information about the electronics of the compounds. The results showed that most clusters likely do not possess thermochromic fluorescence as they do not have the electronic structures that allow the electron transitions needed to produce thermochromic fluorescence. More compounds need to be studied to explore whether this is due to the chosen halides, chosen isocyanide derivatives, or if generally isocyanide derivatives are unsuitable ligands. Lastly, experimental data is needed to confirm the results of this theoretical study.

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