Theoretical Study of Actinide(III)-DOTA Complexes
Attila Kovács
Abstract
ions prefer the TSAP conformer of the ligand. The An-ligand bonding is mainly electrostatic, with minor charge transfer contributions to the An 6d orbitals. For the assessment of the thermodynamic stabilities in aqueous solution, PCM radii to use in conjunction with the SMD solvation model were developed. Basically, the thermodynamic stability of the DOTA complexes increases along the An row but with notable counteracting of spin-orbit coupling.
Topics & Concepts
DOTAChemistryActinideLigand (biochemistry)SolvationComputational chemistryDensity functional theoryIonChelationPhysical chemistryCrystallographyInorganic chemistryOrganic chemistryReceptorBiochemistryRadioactive element chemistry and processingLanthanide and Transition Metal ComplexesRadiopharmaceutical Chemistry and Applications