The objective of this project is to facilitate the ligand development process for f-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 interactions 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.
Revised: February 24, 2005 |
Published: June 15, 2000