Metal complexes can be used to transform carbon dioxide in order to make useful chemical precursors. I will present our investigation on different types of carbon dioxide bindings to first row transition metal complexes that may show metal-ligand co-operativity binding. Density functional theory (DFT) calculations were used on metal complexes, ranging from vanadium to nickel. We found trends in the binding energies that were dependent on the type of binding geometry of the carbon dioxide and the metal center of the complex.

Trends for first row transition metal complexes for binding carbon dioxide

ACS Spring Meeting 2021

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