Architectural design criteria for f-block metal ion sequestering agents. 1998 annual progress report
- Pacific Northwest National Lab., Richland, WA (US)
- Texas Tech Univ., Lubbock, TX (US)
- Univ. of Alabama, Tuscaloosa, AL (US)
- Univ. of New Mexico, Albuquerque, NM (US)
- Univ. of California, Berkeley, CA (US)
'The objective of this project is to provide a means to optimize ligand architecture for f-block metal recognition. The authors strategy builds on an innovative and successful molecular modeling approach in developing polyether ligand design criteria for the alkali and alkaline earth cations. The hypothesis underlying this proposal is that differences in metal ion binding with multidentate ligands bearing the same number and type of donor groups are primarily attributable to intramolecular steric factors. They propose quantifying these steric factors through the application of molecular mechanics models. The research involves close integration of theoretical and experimental chemistry. The experimental work entails synthesizing novel ligands and experimentally determining structures and binding constants for metal ion complexation by series of ligands in which architecture is systematically varied. The theoretical work entails using electronic structure calculations to parameterize a molecular mechanics force field for a range of metal ions and ligand types. The resulting molecular mechanics force field will be used to predict low energy structures for unidentate, bidentate, and multidentate ligands and their metal complexes through conformational searches. Results will be analyzed to assess the relative importance of several steric factors including optimal M-L length, optimal geometry at the metal center, optimal geometry at the donor atoms (complementarity), and conformation prior to binding (preorganization). An accurate set of criteria for the design of ligand architecture will be obtained from these results. These criteria will enable researchers to target ligand structures for synthesis and thereby dramatically reduce the time and cost associated with metal-specific ligand development.'
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Office of Environmental Management (EM), Office of Science and Risk Policy
- OSTI ID:
- 12613
- Report Number(s):
- EMSP-54679-98; ON: DE00012613
- Country of Publication:
- United States
- Language:
- English
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