Architectural Design Criteria for f-Block Metal Ion Sequestering Agents. FinalReport

摘要

The objective of this project is to facilitate the ligand development process forf-block metal ions, i.e., the actinides and lanthanides, by developing an accurate set of criteria for the design of ligand architectures. To achieve this objective we first combine theory and experiment to understand the nature of fundamental interaction in selected metal-ligand systems. These design criteria provide a basis for proposing improved ligand architectures. We then incorporate this understanding within the framework of a molecular mechanics force field to allow the rapid calculation of geometries and energies for ligands and their metal complexes. This computational model provides a method for quickly screening proposed architectures to identify the best candidates for subsequent synthesis and testing.