Date of Award
2017
Document Type
Thesis
Degree Name
Bachelors
Department
Natural Sciences
First Advisor
Scudder, Paul
Area of Concentration
Physical Chemistry
Abstract
Iron tetra-amido macrocyclic ligand (TAML) complexes are a class of biomimetic catalytic oxidants whose design and function embody the principles of green chemistry. This study develops a computational method to geometrically optimize a number of these structures – used to generate and select possible TAML conformers. A target structure was selected, and a synthetic scheme was constructed in an effort to produce the structure with less waste and derivatives than conventional methods. The computational model yielded accurate results for existing class of TAMLs, the best conformers were those that have been extensively characterized by Dr. Terrence J Collins. The synthetic component did not produce any of these structures. The work presented here demonstrates use of density-functional theory for modeling of coordination complexes and a number of synthesis attempts and their associated challenges.
Recommended Citation
Stephens, Eric, "Theoretical Approach Towards a Greener Synthesis of Macrocyclic Ligands for Iron Based Oxidation Catalysts" (2017). Theses & ETDs. 5435.
https://digitalcommons.ncf.edu/theses_etds/5435