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Title: The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents

Abstract

Clearance Title: The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents

Authors:
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
901492
Report Number(s):
PNNL-SA-30907
TRN: US200714%%30
DOE Contract Number:
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: Metal Separation Technologies Beyond 2000: Integrating Novel Chemistry with Processing, 3-14
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; DESIGN; ADSORBENTS; METALS; ADSORPTION; KINETICS

Citation Formats

Hay, Benjamin P. The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents. United States: N. p., 1999. Web.
Hay, Benjamin P. The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents. United States.
Hay, Benjamin P. 1999. "The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents". United States. doi:.
@article{osti_901492,
title = {The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents},
author = {Hay, Benjamin P.},
abstractNote = {Clearance Title: The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 1999,
month = 5
}

Book:
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  • 'The objective of this project is to provide the 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. The authors propose quantifying these steric factors through the application of molecular mechanics models. The proposed research involves close integration of theoretical and experimental chemistry. Themore » 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.'« less
  • '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 workmore » 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.'« less
  • 'This project addresses fundamental issues and requirements in developing hazardous metal ion separation technologies needed in the treatment and disposal of radioactive and chemical toxic waste. It encompasses the synthesis of new agents, followed by their characterization and evaluation, with the aim to optimize their metal ion sequestering properties for use in applied technologies. This research is focused on the following key areas: (1) basic design and synthesis of new metal ion specific sequestering ligands; (2) structural and thermodynamic investigations of these ligands and their complexes formed with the targeted metal ions; and (3) development of sequestering agents and theirmore » incorporation into systems designed to be prototypes of inexpensive and highly effective materials for hazardous metal ion decontamination. Basic studies of the sequestration of relevant toxic metals are required in order to develop processes that will treat effluents sufficiently well to allow direct release into the environment and minimize the production of secondary wastes.'« less
  • No abstract prepared.
  • The objective of this project is to provide the means to optimize ligand architecture for f-block metal recognition. Our 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. We propose quantifying these steric factors through the application of molecular mechanics models. The proposed research involves close integration of theoretical and experimental chemistry. The experimental workmore » 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.« less