Nature of Hydride and Halide Encapsulation in Ag8 Cages. Insights from Structural and Interaction Energy [Ag8(X){S2P(OiPr)2}6]+ (X=H-, F-, Cl-, Br-, I-) from Relativistic DFT Calculations

Unraveling the different contributing terms to an efficient anion encapsulation is a relevant issue pursuing a further understanding of the underlying factors governing the formation of endohedral species. Here, we...

Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations

Ultrasmall ligand-protected clusters prototypical species to evaluate the variation at the bottom of the nanoscale range. Here we explored the ultrasmall gold-phosphine M13(dppe)6 cluster, as a prototypical framework to gain...

Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions - A relativistic DFT study

In the past few years, phenanthroline based ligands have become an attractive target for the partitioning of trivalent Actinides (Ac) from Lanthanides (Ln) in nuclear waste management. However, designing efficient...

A relativistic DFT probe for small-molecule activation mediated by low-valent uranium metallocenes

DFT calculations rationalize the capability of uranium metallocenes in activating small molecules, and the experimentally inaccessible CO2 adduct is addressed.

Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study

DFT study reveals the trend of reduction potential of [AnL2]+/[AnL2] (An = Ac ∼ Pu), comparable to previously reported ones of AnIII/AnII and corroborated by calculations of relevant complexes and structural/bonding properties of [AnL2]+/0.