Thursday, May 27, 2004

A project!

I think I have a project. Basically, it will center around designing non-innocent ligands that will oxidatively bind actinide species in solution preferentially over lanthanides. The approach I want to take is a computational one. Essentially, this is a hard-soft acid-base problem. I need to find a ligand that is hard enough to oxidize the actinide, but soft enough that it will bind the actinide and not a lanthanide. If I can compute the energy difference between the frontier orbitals for a large number of ligands, the ones with a HOMO-LUMO gap the same size as the energy difference between the 3+ and 4+ state of the actinide should be the best candidates for oxidative binding. Now, all I need to learn is computational chemistry!
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