Computational Design of Metal Ion Sequestering Agents Page: 3 of 5
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Successful completion of this study will yield molecular-level insight into the role that ligand
architecture plays in controlling metal ion complexation and will provide a computational
approach to ligand design.
Research Progress and Implications
This project is a renewal of the project "Architectural Design Criteria for f-Block Metal
Sequestering Agents" that began in September 1996 and ended in May 2000. The original
project, which combined theoretical and experimental approaches to investigate the interactions
of amide ligands with metal ions, resulted in 28 presentations at meetings, workshops, and
conferences, and 14 journal articles. Since then, there have been an additional six publications,
with at least one more manuscript in preparation (vide infra), and four presentations. In addition,
the PI is scheduled to present a seminar at Oak Ridge National Laboratory in June 2001 and has
submitted abstracts for presentations at two conferences scheduled in August 2001. The follow-
on research has led to the computational design of an improved architecture for a diamide
sequestering agent for solvent extraction of lanthanides and actinides. Professor J. E. Hutchison
(University of Oregon) has continued non-funded studies on this material. The new diamide has
been prepared, and initial tests under solvent extraction conditions reveal a 4 order of magnitude
increase in the europium distribution constant over that obtained with N,N,N',N'-
tetrahexylmalonamide. This fording suggests that application of our design criteria was
Funding for this project was renewed on October 2000, and this report summarizes progress after
7 months of a 3-year period. The renewed scope is limited to theoretical research with an
emphasis on both the development and application of computational methods for ligand design.
One goal is to expand design capability to ligands bearing other types of donor groups including
amines, carboxylates, and aminocarboxylates. To assist in this research, postdoctoral associate
Tom Klinckman, recently graduated from Professor Tom Cundari's group at the University of
Memphis, was recruited in October 2000 and arrived at Pacific Northwest National Laboratory in
January 2001. Investigations of the structural and energetic aspects of these ligands and their
metal complexes with lanthanides and actinides are now underway. These investigations include
electronic structure calculations on structural components of polydentate aminocarboxylates,
such as N,N,N',N'-tetramethyl-ethylenediamine and N,N-dimethylglycine; electronic structure
calculations on metal complexes with unidentate donor groups, such as acetate and trimethy-
lamine; and a statistical analysis of x-ray structural data retrieved from the Cambridge Structural
* Develop an extended molecular mechanic model for amines, carboxylates, and
aminocarboxylates and their f-block metal ion complexes.
* Demonstrate a capability to screen aminocarboxylate architectures for metal complex
stability through correlation of structure- stability data available in the literature.
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Hay, Benjamin P.; Dixon, David A. & Rapko, Brian M. Computational Design of Metal Ion Sequestering Agents, report, June 1, 2000; Richland, Washington. (digital.library.unt.edu/ark:/67531/metadc779876/m1/3/: accessed October 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.