https://www.selleckchem.com/pr....oducts/Dihydromyrice
The 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) aqueous complexes of AcIII with H2O, dimethyl sulfoxide (DMSO), OH-, and F- as axial ligands were studied using density functional theory. Formation of the [AcIII(DOTA)(OH)]2- and [AcIII(DOTA)(F)]2- complexes is predicted to be significantly more favorable than that of [AcIII(DOTA)(H2O)]- and [AcIII(DOTA)(DMSO)]- because of the enhanced relative Gibbs free energies. Further electronic structure analyses demonstrate that the type and nature of the bond b
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