Design, synthesis, characterization and assessment of practical applications of coordination and organometallic compounds

The aims of investigations: syntheses of organometallic, mixed-ligand complex compounds and polymers with metallocycles of planned structures with characteristics suitable for particular potential application (drugs, model-compounds, electronics purposes, etc.). Ligands: N, O, S, Se, P, or anionic ligators; types – azamacrocycles, Schiff bases, pyrazole derivatives, N-alkylphenothiazines, aliphatic/aromatic aminoacids, mono-/di-/tetracarboxy acids and their derivatives. Metallic centers: d- and f- elements. Methods and characterization: elemental and X-ray structural analysis, UV/Vis-, IR-, NMR-, ESR- spectroscopy, molar conductivity, cyclic voltammetry, magnetic measurements, thin-layer chromatography, thermal analysis, in vitro and in vivo biological activity tests. Determination of reaction mechanism. Theoretical studies: analysis of different possibilities for association of molecules in solid state on the basis of their composition and structure; comparison of these results with the experimental ones. Modeling of molecule structures, and determination of relevant electronic parameters by quantum-chemical methods. Statistical analysis of structural data from crystallographic data base in order to get new information for improvement of syntheses of crystal substances with predefined structure. Defining of mathematical models by QSAR (Quantitative Structure-Activity Relationship) method to relate biological activities of the ligands and their complexes.