Architectural Design Criteria for f- Block Metal Ion Sequestering Agents--Final Report

Hay, Benjamin P. ; Dixon, David A. ; Lumetta, Gregg J. ; Rapko, Brian M. ; Roundhill, David M. ; Rogers, R D. ; Hutchison, James E. ; Paine, R T. ; Raymond, Kenneth N.

Pacific Northwest National Laboratory (U.S.)

关键词: Actinides;    Ion Exchange;    Rare Earths;    38 Radiation Chemistry, Radiochemistry, And Nuclear Chemistry;    Materials Testing;   

DOI  :  10.2172/15001497
RP-ID  :  PNNL-13221
RP-ID  :  AC06-76RL01830
RP-ID  :  15001497

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.