A Theoretical Study on the Electronic Properties of Gold Nanoparticles, and, An Investigation in the Synthesis of Precursors of Diamine Ligands for Metal Catalysis
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In Part I of this thesis, a perturbed particle-in-a-sphere (PPIS) system will be described in order to describe the electronic properties of thiolate protected gold nanoparticles. This PPIS system can determine the crystal field splitting energies for any specified ligand configuration with any values for quantum numbers n and l . This model provides an efficient method to study the crystal field splitting of the superatomic orbitals near the HOMO-LUMO gap of a thiolate protected gold nanoparticle. This work was purely computational in nature. In Part II of this thesis, the methodology for developing synthetic precursors of diamine ligands for eventual use in metal catalysis will be described. The synthesis of protected alkynes, dehydropyrrolidines, and diynes will be discussed in detail. This work was purely experimental in nature.