Molecular Dynamics Approach to the Physical Mixture of InO and ZrO: Defect Formation and Ionic Diffusion.

Recent research on the use of physical mixtures InO-ZrO has raised interesting questions as to how their combination enhances catalytic activity and selectivity. Specifically, the relationship between oxygen diffusion and defect formation and the epitaxial tension in the mixture should be further investigated. In this study, we aim to clarify some of these relationships through a molecular dynamics approach.

Novel Co complexes containing fluorescent coumarin-N-acylhydrazone hybrid ligands: Synthesis, crystal structures, solution studies and DFT calculations.

A series of new Co complexes of the type [Co(dien)(L1-L3)]ClO (1-3), containing fluorescent coumarin-N-acylhydrazonate hybrid ligands, (E)-N'-(1-(7-oxido-2-oxo-2H-chromen-3-yl)ethylidene)-4-R-benzohydrazonate [where R=H (L1), OCH (L2) or Cl (L3)], were obtained and isolated in the low spin Co configuration. Single-crystal X-ray diffraction showed that the coumarin-N-acylhydrazones act as tridentate ligands in their deprotonated form (L). The cation (+1) complexes contain a diethylenetriamine (dien) as auxiliary ligand and their structures were calculated by DFT studies which were also performed for the Co (S=1/2 and S=3/2) configurations.