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Synthesis, crystal structure and cytotoxicity assays of a copper(II) nitrate complex with a tridentate ONO acylhydrazone ligand. Spectroscopic and theoretical studies of the complex and its ligand, Inorganica Chimica Acta (2018), doi:

New vanadium complex was synthesized and fully characterized showing promising anticancer activity on triple negative breast cancer cells.

The geometric, electronic, and magnetic properties of Mo n clusters, with n = 3−10, are investigated from a computational point of view. Calculations are carried out using gradient-corrected density functional theory, a small core pseudopotential to represent inner electrons, and a tripleζ basis set to describe the 4s, 4p, 4d, and 5s valence atomic orbitals. The geometries of the ground states for every cluster size are distorted versions of the familiar structures adopted by transition metal aggregates. Both the average interatomic distance and the atomization energy show a monotonic increase. In most cases metallic aggregates exhibit closed-shell electronic configurations. Only Mo 3 , Mo 8 , and Mo 10 show open-shell electronic structures. However, several isomers are found to lie within 60 meV/at above the corresponding ground state for all cluster sizes. The apparent tendency to form dimers observed by some authors in small molybdenum clusters from the dimer to the heptamer is revisited using the present methodology. In all cases an important geometrical distortion is undergone by the original clusters leading to new equilibrium geometries in which dimerization is completely absent. It is then concluded that using small core pseudopotentials is essential to obtain realistic geometries for small molydenum clusters.

The geometric, electronic, and magnetic properties of Mo m Co n (3 ≤ m + n ≤ 8) and Mo x W y Ni z (3 ≤ x + y + z ≤ 8) clusters, as models for the hydrodesulfurization process, are investigated from a computational point of view. Optimized geometries of stable MoCo isomers show that Mo and Co atoms tend to segregate from each other. Charge transfer occurs from Mo to Co. Optimized geometries of stable MoWNi isomers display MoW cores with Ni atoms decorating triangular faces. Charge transfer takes place from W atoms to Mo and to Ni atoms. Various aggregates are identified as candidates to participate in the hydrodesulfurization process according to the change in Mulliken atomic charges after the removal and the addition of an electron to neutral clusters. For MoCo species, it is found that both Mo and Co atoms would be involved in the active sites of the catalyst. For MoWNi clusters, instead, the active sites of the catalyst would be formed by Mo and W atoms exclusively, whereas the Ni atom would be responsible for modifying the local electronic structure of Mo and W atoms.