Zeitschrift für Physikalische Chemie · 2006 · 31 citations · 12 references
Natural SciencesChemistryComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsCoordination ChemistryCrystallographyDensity Functional TheoryIon SelectivityMolecular Orbital TheoryCation Coordination ChemistryCation SelectivityComplex Formation StudiesRational DesignSelectivity
Summary Structures of [M ⊂ 2.2.2] n+ obtained with MNDO, AM1, PM3, PM3/SPASS, and PM5, are evaluated against X-ray and DFT (B3LYP/LANL2DZp) geometries. DFT and X-ray structures agree well, followed by PM3/SPASS. The ion selectivity calculated with DFT and PM3/SPASS for a simple model reaction, agrees satisfactorily with the available complex-formation constants (log K S ). The applied theoretical treatment has a good predictive potential.
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