Molecular catalysis. Metal-catalysed and metal-free functionalization of alkanes. Activation of CH and CC bonds

Application of theoretical methods for the investigation of plausible mechanisms and the role of the catalyst, oxidizing agent and solvent in the reactions of carboxylation, hydroxylation and halogenation of alkanes to acetic acids, alcohols, ketones and haloalkanes without a catalyst and catalysed by transition-metal complexes and metal oxides

Activation of small molecules by coordination to a metal centre leading to compounds with pharmacological and industrial significance

Application of theoretical methods for the investigation of the metal-assisted activation of small molecules (RCN, RNC, CO, allenes, carbenes, carbynes, etc.) containing unsaturated bonds towards nucleophilic-, electrophilic-, cyclo-additions and substitution leading to syntheses of compounds with pharmacological and industrial significance. Detailed investigations of the reaction mechanisms, estimates of kinetic and thermodynamic characteristics of the processes. Theoretical studies of solvent and substituent effects. Testing of the reliability of computational methods.

Structural, spectral, redox properties, nature of chemical bonds, molecular and electronic structures of transition metal complexes

Theoretical studies of the coordination bond nature, molecular and electronic structure, isomerization and electrochemical behaviours of nitrile, isocyanide and carbonyl transition-metal complexes and of areneruthenium(II) pyrazolonate complexes. Theoretical studies of relative stability of different isomeric forms of the products of nucleophilic additions to metal-bound organonitriles. Theoretical studies of coordination behaviours of oxazolinylferrocenes in Pd-allyl complexes and pyrazolone-5 derivatives in lanthanide complexes. Theoretical studies of electrochemical behaviours and metal–metal interactions in dinuclear hydride iron complexes with linking dinitriles. Theoretical studies of the structure, vibrational spectra and excited states of oxygen clusters of heavy metals in extremely high oxidation states.

Cycloaddition reactions

Detailed theoretical studies of “pure” organic and metal-assisted 1,3-dipolar cycloadditions of dipoles of different types to dipolarophiles bearing homo- and heteronuclear CC, CN and NN multiple bonds. Theoretical analysis of chemo-, regio- and stereoselectivity of cycloaddition reactions. Application of quantum-chemical description of the “hard-soft acids-bases” principle to the studies of cycloaddition, nucleophilic and electrophilic addition reactions.

Synthesis, molecular structure and coordination behaviour of pyrazolone-5 based analgesics and their complexes with rare-earth metals

Theoretical calculations of the molecular and electronic structures and spectroscopic properties of pyrazolone-5 based analgesics (amidopyrine, antipyrine, other pyrazolone-5 derivatives) and their complexes with rare-earth metals. Synthesis of the complexes of anhydrous salts of rare-earth metals with pyrazolone-5 derivatives followed by determination of their composition, coordination modes, stability (formation) constants, structural and spectral characteristics.