Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes

The solid state and solution configuration of the heterodimetallic complexes, (Hpy)[CeEr(HL)3(NO3)(py)(H2O)] (1), (Hpy)[PrSm(HL)3(NO3)(py)(H2O)] (2) and (Hpy)2[LaYb(HL)3(NO3)(H2O)](NO3) (3), where H3L is 6-(3-oxo-3-(2-hydroxyphenyl)propionyl)pyridine-2-carboxylic acid, are analysed experimentally and through DFT calculations. The theoretical study is also extended to the [LaCe], [LaLu] and [CeGd] analogues. The results are consistent with a remarkable selectivity of the metal distribution within the molecule while in the solid state, enhanced by the size difference of both metals. This selectivity is significantly reduced in solution.

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-22

This dataset derived results are published in:

Manuscript title: Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes: Synthesis and DFT Studies

DOI: 10.1002/chem.201700095

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/PrYb PrYbGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.48443718; Eh
thumbnail.jpeg/Sm2 Sm2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.83624182; Eh
thumbnail.jpeg/SmPr SmPrGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.77225457; Eh
thumbnail.jpeg/Yb2 Yb2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.28845804; Eh
thumbnail.jpeg/YbLa YbLaGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.47801425; Eh
thumbnail.jpeg/YbPr YbPrGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.49216415; Eh
thumbnail.jpeg/PrSm PrSmGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.76560074; Eh
thumbnail.jpeg/Pr2 Pr2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.68585732; Eh
thumbnail.jpeg/LuLa LuLaGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.63030986; Eh
thumbnail.jpeg/LaYb LaYbGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.46348621; Eh
thumbnail.jpeg/Ce2 Ce2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.71107968; Eh
thumbnail.jpeg/CeGd CeGdGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-28.00796380; Eh
thumbnail.jpeg/CeEr CeErGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.58336157; Eh
thumbnail.jpeg/ErCe ErCeGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.59526922; Eh
thumbnail.jpeg/Er2 Er2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.45690545; Eh
thumbnail.jpeg/CeLa CeLaGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.68150899; Eh
thumbnail.jpeg/LaLu LaLuGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.61178707; Eh
thumbnail.jpeg/LaCe LaCeGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.67992481; Eh
thumbnail.jpeg/La2 La2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.64655737; Eh
thumbnail.jpeg/GdCe GdCeGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-28.01803075; Eh
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