Computational and Experimental Investigations on NMR Properties of Actinide Compounds
EMSL Project ID
26192
Abstract
Fundamental electronic structure theory of actinide compounds will play a central role in the development of the advanced nuclear energy systems (ANES) of the future. The complexity and novelty of the materials used in next-generation nuclear fuels, radioactive waste forms, and new separations technologies will be unprecedented in the nuclear industry. The industrial, biological, and environmental processes associated with the actinide elements are governed by basic interfacial interactions that only a sophisticated theory of 5f-electron systems will suffice to describe. We will examine model inorganic and organometallic compounds to elucidate the bonding, coordination, and most critically the oxidation states of actinide centers in materials. This project will also investigate organometallic systems that serve as models for separations materials and ligands for radiopharmaceutical applications.
Project Details
Start Date
2007-05-17
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Cho HM, WA De Jong, and CZ Soderquist. 2010. "Probing the Oxygen Environment in UO22+ by Solid-State O-17 Nuclear Magnetic Resonance Spectroscopy and Relativistic Density Functional Calculations." Journal of Chemical Physics 132(8):084501. doi:10.1063/1.3308499