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> My attention is now focused on the structure-property relationships of lanthanoids involved in complexes with carboxyl-containing and amino acid ligands. I am attempting to understand how electrophoretic separation of lanthanides is possible by elucidating the likely structures of complexes using a combination of DFT and XAS and RIXS spectroscopy.05 May 2026
I am obtaining likely conformers of a panel of variably coordinated lanthanoid complexes utilizing ligands of interest for electrophoretic separation. Through the use of xTB GOAT with increasingly strict optimization criteria, I am able to obtain a geometry which is likely to correspond to a global minimum of the potential energy surface.
04 May 2026
The spin multiplicity of variably charged lanthanides is a crucial aspect to determine accurately for subsequent calculations. I have created an internal reference sheet for use in determining the likely number of unpaired electrons.