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Environmental Effects on the Structure of Metal Ion-DOTA Complexes: An ab Initio Study of Radiopharmaceutical Metals
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unpublished
Quantum mechanical calculations were performed to study the differences between the important radiopharmaceutical metals yttrium (Y) and indium (In) bound by DOTA and modified DOTA molecules. Energies were calculated at the MP2/6-31+G(d)//HF/6-31G(d) levels, using effective core potentials on the Y and In ions. Although the minimum energy structures obtained are similar for both metal ion-DOTA complexes, changes in coordination and local environment significantly affect the geometries and
doi:10.1021/ic0602897.s001
fatcat:vfoq24o6wfdn7o4tfqxfa5a5uq