Abstract
The extraction power of phosphinic acids (PAs) toward scandium was predicted on the basis of PA characteristics (dissociation enthalpies and energies, Lowdin and Mulliken effective charges on the oxygen and phosphorus atoms of the phosphoryl group) and the energy of scandium complexation with PAs during extraction, which were calculated by quantum-chemical methods with the use of the HyperChem Release 8.0.4 (Hypercube Inc.) and PC GAMESS version 6.4 software. It was demonstrated that the use of the minimal basis set STO-3G provided the highest multiple correlation coefficient of log KSc (KSc is the concentration constant of scandium extraction) with the Lowdin effective charge of the oxygen atom and the dissociation energy of PAs (R = 0.963).
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