A relativistic DFT probe of energetics and structural properties of catalytically important macrocyclic diuranium(III) complexes

Pacman-like 1 can be chemically modified in a variety of ways. The transformation into its non-classic Pacman isomer releases 9.8kcal/mol energy according to calculations including both solvation and spin–orbit coupling effects. Although being endoergic, the addition of one THF or iodine can be achieved in a mild experimental condition; so do the reactions of varying bridged atom and lengthening ligand linker.