Investigating the Synthesis of Imidazolium Salts and their Coordination to a Nickel Metal Centre

This manuscript contains an insight into the mechanisms of inorganic carbene chemistry; synthesis of imidazolium salts from its precursors to using computational chemistry to calculate their quantum mechanical properties. As well as an attempt to deprotonate the iPr imidazolium salt and coordinating the carbene to a standard but labile Ni(0) precursor. The yield of iPr was optimised following the analysis of experimental data of iMes, iXy and Cy salts. The HOMO and LUMO energies of carbene derivatives were calculated using B3LYP functions in Gaussian09. The data was used to describe the reactivity, stability and electronics of the optimised N-heterocyclic carbenes.