Computation and Synthesis of Metal Cation Complexes

Abstract

This thesis discusses two projects. The first project (project A) used Hartree-Fock and M052X hybrid density functional theory (DFT) calculations and several different basis sets to optimize transition metal-acetylene complexes. Successful calculations of structures that complex to transition metals with a (+1) or (+2) charges have been studied. The goal is analysis and improvement of a method of synthesis common in organic chemistry. A second project (project B) involving cation-ligand complexes employs calculations using Hartree Fock and B3LYP hybrid DFT methods as well as a 6-31G(d) basis set. In addition to the computations, laboratory synthesis of multi-dentate ligands which may chelate with various transition metals has begun. The goal of the research is the development of ligands useful for removal of metal contaminants from water sources. Future synthesis will attempt to chelate ligands with Fe3+, Zn2+, and lanthanides.